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/IGA3_RNAFOLD-f670ae35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGA3_RNAFOLD-f670ae35/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((.(((.....))).)))))_ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/IGA3_RNAFOLD-f670ae35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGA3_RNAFOLD-f670ae35/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((.(((.....))).)))))_ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/IGA3_RNAFOLD-f670ae35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGA3_RNAFOLD-f670ae35/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((.(((.....))).)))))_ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/IGA3_RNAFOLD-f670ae35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGA3_RNAFOLD-f670ae35/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((.(((.....))).)))))_ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/IGA3_RNAFOLD-f670ae35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGA3_RNAFOLD-f670ae35/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((.(((.....))).)))))_ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/IGA3_RNAFOLD-f670ae35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGA3_RNAFOLD-f670ae35/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((.(((.....))).)))))_ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/IGA3_RNAFOLD-f670ae35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGA3_RNAFOLD-f670ae35/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((.(((.....))).)))))_ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/IGA3_RNAFOLD-f670ae35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGA3_RNAFOLD-f670ae35/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((.(((.....))).)))))_ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/IGA3_RNAFOLD-f670ae35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGA3_RNAFOLD-f670ae35/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((.(((.....))).)))))_ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/IGA3_RNAFOLD-f670ae35/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGA3_RNAFOLD-f670ae35/inputs/seq.fa: 1 curr_seq: _gguggugggggggguugguagggugucuuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gguggugggggggguugguagggugucuuc 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((((.(((.....))).)))))_ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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: 151.201492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.201492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 264.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 151.201492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.201492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 264.095 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 151.201492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.201492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 264.095 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 151.201492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.201492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 264.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 151.201492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.201492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 264.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 151.201492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.201492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 264.095 (S_DIST_RNA) chem. 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: 151.201492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.201492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 264.095 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 151.201492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.201492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 264.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 151.201492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.201492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 264.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 151.201492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 151.201492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893971 (E_RNA) where: Base-Base interactions energy: -1.480 where: short stacking energy: -1.480 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 264.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -219.694921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.694921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.691681 (E_RNA) where: Base-Base interactions energy: -135.766 where: short stacking energy: -86.148 Base-Backbone interact. energy: -0.125 local terms energy: -92.801565 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 8.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -246.217650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.217650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.843485 (E_RNA) where: Base-Base interactions energy: -157.254 where: short stacking energy: -71.785 Base-Backbone interact. energy: -0.304 local terms energy: -92.285653 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -209.038522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.038522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.816154 (E_RNA) where: Base-Base interactions energy: -132.405 where: short stacking energy: -70.645 Base-Backbone interact. energy: -0.155 local terms energy: -83.255784 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -12.333 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -224.007526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.007526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.178941 (E_RNA) where: Base-Base interactions energy: -138.591 where: short stacking energy: -86.031 Base-Backbone interact. energy: -0.066 local terms energy: -87.521067 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -184.389288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.389288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.242510 (E_RNA) where: Base-Base interactions energy: -117.093 where: short stacking energy: -72.094 Base-Backbone interact. energy: 1.057 local terms energy: -78.206709 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -16.905 Dist. restrs. and SS energy: 9.853 (S_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: -254.002000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.002000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.656583 (E_RNA) where: Base-Base interactions energy: -158.188 where: short stacking energy: -85.798 Base-Backbone interact. energy: -0.997 local terms energy: -97.471360 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -235.851073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.851073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.590733 (E_RNA) where: Base-Base interactions energy: -156.504 where: short stacking energy: -74.157 Base-Backbone interact. energy: -0.155 local terms energy: -81.931733 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -239.901259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.901259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.775948 (E_RNA) where: Base-Base interactions energy: -166.830 where: short stacking energy: -82.801 Base-Backbone interact. energy: 0.357 local terms energy: -76.302923 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -132.159599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.159599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.336989 (E_RNA) where: Base-Base interactions energy: -79.144 where: short stacking energy: -46.950 Base-Backbone interact. energy: -0.532 local terms energy: -60.661670 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -3.911 tors. eta vs tors. theta energy: -6.005 Dist. restrs. and SS energy: 8.177 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -190.909953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.909953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.923351 (E_RNA) where: Base-Base interactions energy: -123.124 where: short stacking energy: -61.122 Base-Backbone interact. energy: 0.745 local terms energy: -71.544037 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -244.071036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.071036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.249120 (E_RNA) where: Base-Base interactions energy: -147.829 where: short stacking energy: -104.592 Base-Backbone interact. energy: -1.085 local terms energy: -105.335669 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 10.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -239.384110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.384110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.601628 (E_RNA) where: Base-Base interactions energy: -154.377 where: short stacking energy: -87.577 Base-Backbone interact. energy: 0.091 local terms energy: -94.315363 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 9.218 (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: 3 Temperature: 1.000000 Total energy: -248.229297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.229297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.877959 (E_RNA) where: Base-Base interactions energy: -156.161 where: short stacking energy: -93.944 Base-Backbone interact. energy: -1.021 local terms energy: -94.695800 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -228.273463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.273463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.254481 (E_RNA) where: Base-Base interactions energy: -148.181 where: short stacking energy: -89.727 Base-Backbone interact. energy: -0.475 local terms energy: -86.598507 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -236.279470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.279470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.783226 (E_RNA) where: Base-Base interactions energy: -145.917 where: short stacking energy: -76.715 Base-Backbone interact. energy: 0.113 local terms energy: -91.979532 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -276.858728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.858728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.162547 (E_RNA) where: Base-Base interactions energy: -178.236 where: short stacking energy: -104.066 Base-Backbone interact. energy: -0.004 local terms energy: -98.922810 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -264.546783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.546783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.573956 (E_RNA) where: Base-Base interactions energy: -175.963 where: short stacking energy: -92.014 Base-Backbone interact. energy: -0.930 local terms energy: -87.680887 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -268.065670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.065670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.384198 (E_RNA) where: Base-Base interactions energy: -182.215 where: short stacking energy: -90.338 Base-Backbone interact. energy: -0.427 local terms energy: -85.742089 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -175.521129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.521129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.371549 (E_RNA) where: Base-Base interactions energy: -119.824 where: short stacking energy: -72.821 Base-Backbone interact. energy: -0.342 local terms energy: -62.205759 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -243.332567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.332567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.605813 (E_RNA) where: Base-Base interactions energy: -157.978 where: short stacking energy: -76.917 Base-Backbone interact. energy: 0.094 local terms energy: -85.721425 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -19.367 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -269.877991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.877991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.866059 (E_RNA) where: Base-Base interactions energy: -170.163 where: short stacking energy: -103.214 Base-Backbone interact. energy: -0.300 local terms energy: -101.403839 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -276.340544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.340544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.397642 (E_RNA) where: Base-Base interactions energy: -176.448 where: short stacking energy: -100.960 Base-Backbone interact. energy: -0.506 local terms energy: -106.443671 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -251.954089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.954089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.364593 (E_RNA) where: Base-Base interactions energy: -160.890 where: short stacking energy: -98.328 Base-Backbone interact. energy: -1.434 local terms energy: -97.040252 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 7.411 (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: 4 Temperature: 1.050000 Total energy: -236.494805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.494805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.041049 (E_RNA) where: Base-Base interactions energy: -153.633 where: short stacking energy: -86.207 Base-Backbone interact. energy: -0.154 local terms energy: -85.253649 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -294.537428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.537428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.587302 (E_RNA) where: Base-Base interactions energy: -193.570 where: short stacking energy: -100.746 Base-Backbone interact. energy: -0.267 local terms energy: -100.751006 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -281.627108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.627108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.901856 (E_RNA) where: Base-Base interactions energy: -181.066 where: short stacking energy: -97.743 Base-Backbone interact. energy: -0.010 local terms energy: -100.825719 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -28.120 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -275.328050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.328050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.655093 (E_RNA) where: Base-Base interactions energy: -186.530 where: short stacking energy: -96.642 Base-Backbone interact. energy: -0.344 local terms energy: -88.780984 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -265.922316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.922316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.213447 (E_RNA) where: Base-Base interactions energy: -174.943 where: short stacking energy: -92.271 Base-Backbone interact. energy: -0.137 local terms energy: -91.133487 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -255.588764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.588764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.434449 (E_RNA) where: Base-Base interactions energy: -164.802 where: short stacking energy: -86.963 Base-Backbone interact. energy: -0.272 local terms energy: -92.360316 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -169.265436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.265436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.092837 (E_RNA) where: Base-Base interactions energy: -99.661 where: short stacking energy: -45.367 Base-Backbone interact. energy: -0.690 local terms energy: -71.742181 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -3.954 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -280.451586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.451586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.742607 (E_RNA) where: Base-Base interactions energy: -186.225 where: short stacking energy: -104.694 Base-Backbone interact. energy: 0.319 local terms energy: -100.836139 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 6.291 (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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -261.648895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.648895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.989256 (E_RNA) where: Base-Base interactions energy: -167.651 where: short stacking energy: -91.251 Base-Backbone interact. energy: -2.247 local terms energy: -97.091514 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 5.340 (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: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -262.173741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.173741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.887052 (E_RNA) where: Base-Base interactions energy: -161.293 where: short stacking energy: -89.115 Base-Backbone interact. energy: -0.290 local terms energy: -101.304421 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -26.824 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -305.534024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.534024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.699711 (E_RNA) where: Base-Base interactions energy: -201.503 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.031 local terms energy: -104.166503 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -31.797 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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -230.387465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.387465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.615913 (E_RNA) where: Base-Base interactions energy: -149.490 where: short stacking energy: -84.262 Base-Backbone interact. energy: -0.181 local terms energy: -86.945348 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 6.228 (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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -296.166622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.166622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.453666 (E_RNA) where: Base-Base interactions energy: -189.297 where: short stacking energy: -105.240 Base-Backbone interact. energy: -0.015 local terms energy: -107.141652 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -296.971975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.971975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.164172 (E_RNA) where: Base-Base interactions energy: -192.920 where: short stacking energy: -108.093 Base-Backbone interact. energy: -1.006 local terms energy: -103.238854 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -262.264992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.264992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.547705 (E_RNA) where: Base-Base interactions energy: -169.678 where: short stacking energy: -94.734 Base-Backbone interact. energy: -0.068 local terms energy: -92.801129 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -249.778350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.778350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.273357 (E_RNA) where: Base-Base interactions energy: -164.698 where: short stacking energy: -86.975 Base-Backbone interact. energy: -0.020 local terms energy: -85.554999 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -15.850 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -235.117757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.117757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.970526 (E_RNA) where: Base-Base interactions energy: -151.120 where: short stacking energy: -80.584 Base-Backbone interact. energy: -0.672 local terms energy: -87.177953 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -286.574331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.574331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.447074 (E_RNA) where: Base-Base interactions energy: -188.162 where: short stacking energy: -108.436 Base-Backbone interact. energy: -0.149 local terms energy: -103.135249 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -269.548774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.548774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.296527 (E_RNA) where: Base-Base interactions energy: -185.049 where: short stacking energy: -95.306 Base-Backbone interact. energy: 0.502 local terms energy: -86.749684 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -18.176 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: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -305.579473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.579473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.697026 (E_RNA) where: Base-Base interactions energy: -198.072 where: short stacking energy: -113.290 Base-Backbone interact. energy: -0.816 local terms energy: -106.808270 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -30.509 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: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -299.173939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.173939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.216933 (E_RNA) where: Base-Base interactions energy: -196.063 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.513 local terms energy: -102.640924 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -291.322395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.322395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.666919 (E_RNA) where: Base-Base interactions energy: -190.499 where: short stacking energy: -106.091 Base-Backbone interact. energy: 0.003 local terms energy: -103.171369 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -194.187374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.187374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.675033 (E_RNA) where: Base-Base interactions energy: -120.788 where: short stacking energy: -66.180 Base-Backbone interact. energy: -0.051 local terms energy: -79.836569 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -278.933578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.933578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.113559 (E_RNA) where: Base-Base interactions energy: -177.281 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.243 local terms energy: -101.589650 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -27.273 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: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -257.838669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.838669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.010901 (E_RNA) where: Base-Base interactions energy: -162.282 where: short stacking energy: -86.429 Base-Backbone interact. energy: -0.363 local terms energy: -95.366303 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -251.309153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.309153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.570767 (E_RNA) where: Base-Base interactions energy: -162.141 where: short stacking energy: -93.138 Base-Backbone interact. energy: 1.296 local terms energy: -90.726071 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -25.229 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: 6 Temperature: 1.350000 Total energy: -256.714715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.714715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.222720 (E_RNA) where: Base-Base interactions energy: -167.929 where: short stacking energy: -93.100 Base-Backbone interact. energy: -0.091 local terms energy: -89.202603 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -19.686 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -312.718639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.718639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.447764 (E_RNA) where: Base-Base interactions energy: -201.614 where: short stacking energy: -113.296 Base-Backbone interact. energy: -0.014 local terms energy: -114.819868 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -316.238727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.238727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.561844 (E_RNA) where: Base-Base interactions energy: -209.444 where: short stacking energy: -122.639 Base-Backbone interact. energy: -1.135 local terms energy: -105.982777 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -31.240 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -263.190584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.190584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.208513 (E_RNA) where: Base-Base interactions energy: -171.444 where: short stacking energy: -96.110 Base-Backbone interact. energy: -0.783 local terms energy: -91.981898 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -285.524669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.524669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.567116 (E_RNA) where: Base-Base interactions energy: -186.095 where: short stacking energy: -104.908 Base-Backbone interact. energy: -0.347 local terms energy: -99.125101 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -290.909405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.909405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.035762 (E_RNA) where: Base-Base interactions energy: -184.648 where: short stacking energy: -100.913 Base-Backbone interact. energy: -0.297 local terms energy: -106.091168 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -27.602 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: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -293.019963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.019963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.071603 (E_RNA) where: Base-Base interactions energy: -192.169 where: short stacking energy: -100.659 Base-Backbone interact. energy: -0.006 local terms energy: -100.896369 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -200.797003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.797003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.760152 (E_RNA) where: Base-Base interactions energy: -124.225 where: short stacking energy: -73.651 Base-Backbone interact. energy: -0.658 local terms energy: -78.876886 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -270.509701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.509701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.709209 (E_RNA) where: Base-Base interactions energy: -181.853 where: short stacking energy: -101.267 Base-Backbone interact. energy: -0.358 local terms energy: -88.498300 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -250.056145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.056145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.467889 (E_RNA) where: Base-Base interactions energy: -163.694 where: short stacking energy: -83.249 Base-Backbone interact. energy: -0.393 local terms energy: -86.380968 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -16.373 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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -260.742135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.742135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.844353 (E_RNA) where: Base-Base interactions energy: -163.477 where: short stacking energy: -96.761 Base-Backbone interact. energy: -1.894 local terms energy: -96.473812 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -20.190 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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -322.806260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.806260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.253313 (E_RNA) where: Base-Base interactions energy: -213.788 where: short stacking energy: -121.569 Base-Backbone interact. energy: 0.153 local terms energy: -113.618028 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -313.770528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.770528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.865421 (E_RNA) where: Base-Base interactions energy: -202.346 where: short stacking energy: -111.270 Base-Backbone interact. energy: -1.014 local terms energy: -110.505245 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -28.974 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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -299.192022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.192022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.192022 (E_RNA) where: Base-Base interactions energy: -194.712 where: short stacking energy: -112.191 Base-Backbone interact. energy: -0.112 local terms energy: -104.368204 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -262.894291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.894291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.013769 (E_RNA) where: Base-Base interactions energy: -179.583 where: short stacking energy: -95.662 Base-Backbone interact. energy: -0.002 local terms energy: -83.429531 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -21.612 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: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -284.977012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.977012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.377019 (E_RNA) where: Base-Base interactions energy: -191.541 where: short stacking energy: -104.597 Base-Backbone interact. energy: -0.510 local terms energy: -93.326177 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -22.348 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: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -285.396601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.396601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.497479 (E_RNA) where: Base-Base interactions energy: -179.754 where: short stacking energy: -104.894 Base-Backbone interact. energy: -0.489 local terms energy: -105.254617 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -27.664 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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -274.883473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.883473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.358942 (E_RNA) where: Base-Base interactions energy: -172.828 where: short stacking energy: -92.716 Base-Backbone interact. energy: -0.365 local terms energy: -102.165629 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -201.961677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.961677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.332801 (E_RNA) where: Base-Base interactions energy: -134.970 where: short stacking energy: -68.331 Base-Backbone interact. energy: 0.809 local terms energy: -73.171545 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -245.676340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.676340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.829435 (E_RNA) where: Base-Base interactions energy: -167.776 where: short stacking energy: -87.960 Base-Backbone interact. energy: -0.398 local terms energy: -77.654768 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -14.023 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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -257.480835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.480835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.636745 (E_RNA) where: Base-Base interactions energy: -158.787 where: short stacking energy: -86.600 Base-Backbone interact. energy: -0.015 local terms energy: -98.834816 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -314.638754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.638754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.821154 (E_RNA) where: Base-Base interactions energy: -204.139 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.164 local terms energy: -114.518135 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 4.182 (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: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -305.613608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.613608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.613608 (E_RNA) where: Base-Base interactions energy: -199.890 where: short stacking energy: -107.752 Base-Backbone interact. energy: -0.575 local terms energy: -105.149362 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -25.880 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: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -301.473085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.473085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.632880 (E_RNA) where: Base-Base interactions energy: -197.357 where: short stacking energy: -107.581 Base-Backbone interact. energy: -0.119 local terms energy: -104.157130 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -290.012084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.012084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.606552 (E_RNA) where: Base-Base interactions energy: -190.292 where: short stacking energy: -108.225 Base-Backbone interact. energy: -1.250 local terms energy: -99.064709 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -27.710 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: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -274.258766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.258766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.352476 (E_RNA) where: Base-Base interactions energy: -177.264 where: short stacking energy: -88.699 Base-Backbone interact. energy: -0.168 local terms energy: -96.920364 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -290.843887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.843887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.935898 (E_RNA) where: Base-Base interactions energy: -185.479 where: short stacking energy: -96.191 Base-Backbone interact. energy: -0.345 local terms energy: -105.112056 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -264.932681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.932681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.269699 (E_RNA) where: Base-Base interactions energy: -173.476 where: short stacking energy: -87.274 Base-Backbone interact. energy: -0.463 local terms energy: -91.330892 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -20.058 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: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -259.599249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.599249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.998169 (E_RNA) where: Base-Base interactions energy: -172.302 where: short stacking energy: -100.239 Base-Backbone interact. energy: -0.444 local terms energy: -87.251819 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -177.103732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.103732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.037328 (E_RNA) where: Base-Base interactions energy: -97.649 where: short stacking energy: -57.076 Base-Backbone interact. energy: -0.023 local terms energy: -83.365165 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -257.757457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.757457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.951374 (E_RNA) where: Base-Base interactions energy: -176.425 where: short stacking energy: -90.650 Base-Backbone interact. energy: -0.458 local terms energy: -81.068647 where: bonds (distance) C4'-P energy: -10.502 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -320.712559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.712559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.024838 (E_RNA) where: Base-Base interactions energy: -210.086 where: short stacking energy: -109.375 Base-Backbone interact. energy: -0.360 local terms energy: -110.578588 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -312.808460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.808460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.802418 (E_RNA) where: Base-Base interactions energy: -207.197 where: short stacking energy: -126.882 Base-Backbone interact. energy: -0.001 local terms energy: -110.604958 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -298.305466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.305466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.571529 (E_RNA) where: Base-Base interactions energy: -197.269 where: short stacking energy: -105.210 Base-Backbone interact. energy: -0.374 local terms energy: -100.928388 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -301.344274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.344274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.530513 (E_RNA) where: Base-Base interactions energy: -192.398 where: short stacking energy: -108.550 Base-Backbone interact. energy: -1.001 local terms energy: -108.131755 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -281.548139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.548139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.424061 (E_RNA) where: Base-Base interactions energy: -180.248 where: short stacking energy: -109.130 Base-Backbone interact. energy: -0.312 local terms energy: -101.864114 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -280.412792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.412792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.877796 (E_RNA) where: Base-Base interactions energy: -182.770 where: short stacking energy: -97.336 Base-Backbone interact. energy: -0.568 local terms energy: -97.540031 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -20.657 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: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -281.973415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.973415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.123938 (E_RNA) where: Base-Base interactions energy: -190.781 where: short stacking energy: -99.975 Base-Backbone interact. energy: -1.163 local terms energy: -90.179732 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -263.354581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.354581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.384513 (E_RNA) where: Base-Base interactions energy: -179.305 where: short stacking energy: -98.046 Base-Backbone interact. energy: -0.649 local terms energy: -83.430871 where: bonds (distance) C4'-P energy: -6.895 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -260.288533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.288533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.607481 (E_RNA) where: Base-Base interactions energy: -171.039 where: short stacking energy: -91.665 Base-Backbone interact. energy: -0.505 local terms energy: -89.063650 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -25.907 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: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -206.715689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.715689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.386472 (E_RNA) where: Base-Base interactions energy: -129.449 where: short stacking energy: -67.757 Base-Backbone interact. energy: -0.500 local terms energy: -80.437065 where: bonds (distance) C4'-P energy: -9.840 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -313.535234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.535234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.626430 (E_RNA) where: Base-Base interactions energy: -203.250 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.145 local terms energy: -110.231159 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -316.030696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.030696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.747046 (E_RNA) where: Base-Base interactions energy: -211.907 where: short stacking energy: -121.558 Base-Backbone interact. energy: -0.577 local terms energy: -108.263580 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 4.716 (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: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -305.646557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.646557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.822976 (E_RNA) where: Base-Base interactions energy: -194.581 where: short stacking energy: -109.228 Base-Backbone interact. energy: -1.230 local terms energy: -110.011567 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -293.850151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.850151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.163741 (E_RNA) where: Base-Base interactions energy: -191.472 where: short stacking energy: -98.640 Base-Backbone interact. energy: -0.467 local terms energy: -102.224954 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -26.103 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: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -307.394456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.394456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.730590 (E_RNA) where: Base-Base interactions energy: -194.490 where: short stacking energy: -114.327 Base-Backbone interact. energy: -0.509 local terms energy: -112.732337 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -30.043 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: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -280.174643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.174643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.585041 (E_RNA) where: Base-Base interactions energy: -177.125 where: short stacking energy: -93.444 Base-Backbone interact. energy: -1.924 local terms energy: -101.536481 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -282.593515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.593515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.665906 (E_RNA) where: Base-Base interactions energy: -187.402 where: short stacking energy: -104.338 Base-Backbone interact. energy: -0.546 local terms energy: -94.717366 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -28.515 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -265.837047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.837047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.888240 (E_RNA) where: Base-Base interactions energy: -175.638 where: short stacking energy: -95.900 Base-Backbone interact. energy: -0.217 local terms energy: -90.033158 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -250.596238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.596238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.714652 (E_RNA) where: Base-Base interactions energy: -164.913 where: short stacking energy: -83.042 Base-Backbone interact. energy: -0.177 local terms energy: -85.624294 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -242.167614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.167614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.206859 (E_RNA) where: Base-Base interactions energy: -164.008 where: short stacking energy: -79.753 Base-Backbone interact. energy: -0.074 local terms energy: -78.125786 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -309.452139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.452139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.777956 (E_RNA) where: Base-Base interactions energy: -199.960 where: short stacking energy: -114.699 Base-Backbone interact. energy: -0.626 local terms energy: -109.192001 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -30.797 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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -314.694105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.694105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.736885 (E_RNA) where: Base-Base interactions energy: -210.109 where: short stacking energy: -117.659 Base-Backbone interact. energy: -0.556 local terms energy: -109.071997 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 5.043 (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: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -313.180477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.180477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.248197 (E_RNA) where: Base-Base interactions energy: -205.856 where: short stacking energy: -118.443 Base-Backbone interact. energy: -0.244 local terms energy: -107.147679 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -301.332613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.332613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.034324 (E_RNA) where: Base-Base interactions energy: -194.660 where: short stacking energy: -107.650 Base-Backbone interact. energy: -2.409 local terms energy: -104.965947 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -31.489 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: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -277.255607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.255607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.363085 (E_RNA) where: Base-Base interactions energy: -181.394 where: short stacking energy: -87.253 Base-Backbone interact. energy: -0.648 local terms energy: -95.320873 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -20.098 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: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -279.004777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.004777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.644270 (E_RNA) where: Base-Base interactions energy: -179.751 where: short stacking energy: -97.364 Base-Backbone interact. energy: -0.162 local terms energy: -99.731409 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -277.144029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.144029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.337160 (E_RNA) where: Base-Base interactions energy: -188.082 where: short stacking energy: -102.890 Base-Backbone interact. energy: -0.432 local terms energy: -88.823685 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -19.451 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: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -265.107894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.107894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.242479 (E_RNA) where: Base-Base interactions energy: -161.537 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.711 local terms energy: -102.994769 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -270.059665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.059665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.414622 (E_RNA) where: Base-Base interactions energy: -175.619 where: short stacking energy: -99.199 Base-Backbone interact. energy: -0.061 local terms energy: -94.734254 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -19.935 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: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -243.706843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.706843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.199769 (E_RNA) where: Base-Base interactions energy: -162.287 where: short stacking energy: -83.587 Base-Backbone interact. energy: -0.606 local terms energy: -81.307048 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -315.367082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.367082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.419508 (E_RNA) where: Base-Base interactions energy: -200.742 where: short stacking energy: -111.845 Base-Backbone interact. energy: -0.438 local terms energy: -114.240327 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -306.108139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.108139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.369991 (E_RNA) where: Base-Base interactions energy: -199.935 where: short stacking energy: -109.999 Base-Backbone interact. energy: -0.797 local terms energy: -105.637943 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -305.363161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.363161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.543961 (E_RNA) where: Base-Base interactions energy: -198.788 where: short stacking energy: -114.163 Base-Backbone interact. energy: -0.688 local terms energy: -111.067456 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -290.611395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.611395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.742634 (E_RNA) where: Base-Base interactions energy: -190.289 where: short stacking energy: -106.623 Base-Backbone interact. energy: -0.858 local terms energy: -99.595244 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -295.801068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.801068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.302391 (E_RNA) where: Base-Base interactions energy: -191.472 where: short stacking energy: -105.709 Base-Backbone interact. energy: -0.224 local terms energy: -104.606664 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -27.816 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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -286.595769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.595769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.061747 (E_RNA) where: Base-Base interactions energy: -179.779 where: short stacking energy: -97.428 Base-Backbone interact. energy: -0.185 local terms energy: -107.098164 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -24.683 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: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -276.855921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.855921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.262107 (E_RNA) where: Base-Base interactions energy: -181.137 where: short stacking energy: -96.786 Base-Backbone interact. energy: -0.229 local terms energy: -95.895741 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -265.617425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.617425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.059870 (E_RNA) where: Base-Base interactions energy: -171.720 where: short stacking energy: -93.010 Base-Backbone interact. energy: -0.078 local terms energy: -94.261190 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -276.690588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.690588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.087700 (E_RNA) where: Base-Base interactions energy: -182.818 where: short stacking energy: -98.543 Base-Backbone interact. energy: 0.991 local terms energy: -95.261272 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -263.161737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.161737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.391040 (E_RNA) where: Base-Base interactions energy: -177.535 where: short stacking energy: -102.089 Base-Backbone interact. energy: -0.826 local terms energy: -85.029934 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -321.202181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.202181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.418499 (E_RNA) where: Base-Base interactions energy: -203.983 where: short stacking energy: -116.998 Base-Backbone interact. energy: -0.139 local terms energy: -117.296446 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -32.607 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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -316.106598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.106598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.273089 (E_RNA) where: Base-Base interactions energy: -197.585 where: short stacking energy: -117.741 Base-Backbone interact. energy: -0.695 local terms energy: -117.993131 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -302.099667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.099667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.204600 (E_RNA) where: Base-Base interactions energy: -196.266 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.851 local terms energy: -108.087674 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 3.105 (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: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -281.312135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.312135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.615927 (E_RNA) where: Base-Base interactions energy: -177.060 where: short stacking energy: -101.476 Base-Backbone interact. energy: -0.871 local terms energy: -105.684550 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -306.365364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.365364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.491676 (E_RNA) where: Base-Base interactions energy: -199.901 where: short stacking energy: -114.757 Base-Backbone interact. energy: -0.761 local terms energy: -105.830022 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -34.370 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: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -282.274070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.274070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.401509 (E_RNA) where: Base-Base interactions energy: -187.097 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.097 local terms energy: -95.207659 where: bonds (distance) C4'-P energy: -6.924 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -30.872 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: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -287.972989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.972989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.145093 (E_RNA) where: Base-Base interactions energy: -184.583 where: short stacking energy: -97.334 Base-Backbone interact. energy: -0.099 local terms energy: -103.463317 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -261.957841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.957841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.552102 (E_RNA) where: Base-Base interactions energy: -169.623 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.483 local terms energy: -92.445452 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -21.776 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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -252.547887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.547887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.114632 (E_RNA) where: Base-Base interactions energy: -170.361 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.726 local terms energy: -84.027733 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -21.359 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: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -248.324693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.324693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.324693 (E_RNA) where: Base-Base interactions energy: -153.224 where: short stacking energy: -86.187 Base-Backbone interact. energy: -1.676 local terms energy: -93.424351 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -318.204092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.204092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.321637 (E_RNA) where: Base-Base interactions energy: -208.750 where: short stacking energy: -116.165 Base-Backbone interact. energy: -1.317 local terms energy: -108.255056 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -29.752 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: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -317.375090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.375090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.471488 (E_RNA) where: Base-Base interactions energy: -206.564 where: short stacking energy: -120.525 Base-Backbone interact. energy: -0.001 local terms energy: -110.906562 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -32.122 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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -304.371542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.371542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.642909 (E_RNA) where: Base-Base interactions energy: -190.730 where: short stacking energy: -109.647 Base-Backbone interact. energy: -0.594 local terms energy: -113.318603 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -33.111 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: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -293.692584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.692584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.858163 (E_RNA) where: Base-Base interactions energy: -183.588 where: short stacking energy: -101.014 Base-Backbone interact. energy: -0.001 local terms energy: -110.269025 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -29.769 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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -291.312672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.312672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.718120 (E_RNA) where: Base-Base interactions energy: -181.973 where: short stacking energy: -106.947 Base-Backbone interact. energy: -0.066 local terms energy: -109.678722 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -290.645418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.645418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.987649 (E_RNA) where: Base-Base interactions energy: -192.760 where: short stacking energy: -109.133 Base-Backbone interact. energy: -0.230 local terms energy: -97.997297 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -275.195307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.195307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.027524 (E_RNA) where: Base-Base interactions energy: -177.986 where: short stacking energy: -97.204 Base-Backbone interact. energy: -0.080 local terms energy: -97.961405 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -270.662964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.662964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.836129 (E_RNA) where: Base-Base interactions energy: -174.710 where: short stacking energy: -98.370 Base-Backbone interact. energy: -0.506 local terms energy: -95.619536 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -254.447712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.447712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.474177 (E_RNA) where: Base-Base interactions energy: -173.602 where: short stacking energy: -92.920 Base-Backbone interact. energy: -0.021 local terms energy: -83.850683 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -247.099494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.099494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.934729 (E_RNA) where: Base-Base interactions energy: -156.138 where: short stacking energy: -93.505 Base-Backbone interact. energy: -0.041 local terms energy: -91.755994 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -326.097137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.097137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.223695 (E_RNA) where: Base-Base interactions energy: -211.218 where: short stacking energy: -116.760 Base-Backbone interact. energy: -0.394 local terms energy: -114.611884 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -304.887224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.887224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.903232 (E_RNA) where: Base-Base interactions energy: -193.904 where: short stacking energy: -106.222 Base-Backbone interact. energy: -1.463 local terms energy: -109.536552 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -31.154 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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -302.077691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.077691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.237644 (E_RNA) where: Base-Base interactions energy: -196.948 where: short stacking energy: -103.605 Base-Backbone interact. energy: -0.004 local terms energy: -105.286121 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -302.047979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.047979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.063542 (E_RNA) where: Base-Base interactions energy: -199.591 where: short stacking energy: -107.884 Base-Backbone interact. energy: -0.023 local terms energy: -102.449435 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -29.100 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: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -298.786106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.786106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.825925 (E_RNA) where: Base-Base interactions energy: -195.902 where: short stacking energy: -108.743 Base-Backbone interact. energy: -0.003 local terms energy: -102.920639 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -291.665162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.665162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.770900 (E_RNA) where: Base-Base interactions energy: -192.063 where: short stacking energy: -106.538 Base-Backbone interact. energy: -1.048 local terms energy: -98.659921 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -271.145071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.145071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.227733 (E_RNA) where: Base-Base interactions energy: -189.450 where: short stacking energy: -100.040 Base-Backbone interact. energy: -0.115 local terms energy: -81.662460 where: bonds (distance) C4'-P energy: -6.836 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -265.829593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.829593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.155752 (E_RNA) where: Base-Base interactions energy: -173.234 where: short stacking energy: -95.849 Base-Backbone interact. energy: -0.003 local terms energy: -92.919644 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -29.255 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: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -243.010194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.010194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.430000 (E_RNA) where: Base-Base interactions energy: -155.791 where: short stacking energy: -76.372 Base-Backbone interact. energy: -0.246 local terms energy: -87.392137 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -221.365093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.365093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.613024 (E_RNA) where: Base-Base interactions energy: -147.631 where: short stacking energy: -69.853 Base-Backbone interact. energy: -0.131 local terms energy: -75.850680 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -2.169 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -326.077001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.077001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.440957 (E_RNA) where: Base-Base interactions energy: -212.024 where: short stacking energy: -119.503 Base-Backbone interact. energy: -0.562 local terms energy: -113.855106 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -32.299 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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -320.900961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.900961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.956329 (E_RNA) where: Base-Base interactions energy: -204.576 where: short stacking energy: -114.666 Base-Backbone interact. energy: -0.094 local terms energy: -116.287043 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -33.169 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: 17 Temperature: 1.000000 Total energy: -288.867181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.867181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.974517 (E_RNA) where: Base-Base interactions energy: -179.092 where: short stacking energy: -100.980 Base-Backbone interact. energy: -1.792 local terms energy: -108.089706 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -292.359586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.359586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.373664 (E_RNA) where: Base-Base interactions energy: -186.358 where: short stacking energy: -92.374 Base-Backbone interact. energy: -1.547 local terms energy: -104.468182 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -27.641 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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -307.881869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.881869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.077523 (E_RNA) where: Base-Base interactions energy: -204.334 where: short stacking energy: -119.665 Base-Backbone interact. energy: -0.780 local terms energy: -102.963027 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -277.308756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.308756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.495290 (E_RNA) where: Base-Base interactions energy: -180.008 where: short stacking energy: -102.045 Base-Backbone interact. energy: -0.048 local terms energy: -97.439341 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -270.573163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.573163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.140104 (E_RNA) where: Base-Base interactions energy: -177.310 where: short stacking energy: -96.386 Base-Backbone interact. energy: -0.011 local terms energy: -93.819302 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -271.217752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.217752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.267142 (E_RNA) where: Base-Base interactions energy: -164.435 where: short stacking energy: -81.708 Base-Backbone interact. energy: -0.064 local terms energy: -106.767331 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -259.304666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.304666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.396587 (E_RNA) where: Base-Base interactions energy: -152.654 where: short stacking energy: -85.811 Base-Backbone interact. energy: -0.904 local terms energy: -105.838494 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -253.401317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.401317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.616268 (E_RNA) where: Base-Base interactions energy: -164.085 where: short stacking energy: -76.432 Base-Backbone interact. energy: 1.891 local terms energy: -91.422324 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -319.413858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.413858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.425337 (E_RNA) where: Base-Base interactions energy: -212.468 where: short stacking energy: -124.107 Base-Backbone interact. energy: -0.279 local terms energy: -106.677999 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -319.665001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.665001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.706554 (E_RNA) where: Base-Base interactions energy: -204.592 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.806 local terms energy: -114.308564 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -309.456544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.456544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.473341 (E_RNA) where: Base-Base interactions energy: -204.417 where: short stacking energy: -114.880 Base-Backbone interact. energy: -1.636 local terms energy: -103.420769 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -295.568995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.568995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.574399 (E_RNA) where: Base-Base interactions energy: -185.901 where: short stacking energy: -104.509 Base-Backbone interact. energy: -0.935 local terms energy: -108.738605 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -26.150 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: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -300.442041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.442041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.981322 (E_RNA) where: Base-Base interactions energy: -199.522 where: short stacking energy: -113.702 Base-Backbone interact. energy: -1.610 local terms energy: -99.849245 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -33.825 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: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -279.122345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.122345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.562641 (E_RNA) where: Base-Base interactions energy: -183.683 where: short stacking energy: -94.326 Base-Backbone interact. energy: -0.819 local terms energy: -98.059828 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -283.332703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.332703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.403303 (E_RNA) where: Base-Base interactions energy: -185.673 where: short stacking energy: -99.086 Base-Backbone interact. energy: -0.137 local terms energy: -97.593830 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -267.836435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.836435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.996224 (E_RNA) where: Base-Base interactions energy: -176.759 where: short stacking energy: -96.267 Base-Backbone interact. energy: -0.131 local terms energy: -91.106026 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -257.112203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.112203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.284890 (E_RNA) where: Base-Base interactions energy: -171.006 where: short stacking energy: -91.794 Base-Backbone interact. energy: -0.544 local terms energy: -85.734884 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -253.461283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.461283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.552806 (E_RNA) where: Base-Base interactions energy: -172.719 where: short stacking energy: -80.865 Base-Backbone interact. energy: -1.474 local terms energy: -79.359671 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -10.922 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -321.693422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.693422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.019813 (E_RNA) where: Base-Base interactions energy: -207.452 where: short stacking energy: -120.733 Base-Backbone interact. energy: -0.375 local terms energy: -114.192758 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -28.920 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: 19 Temperature: 0.950000 Total energy: -321.034573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.034573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.326841 (E_RNA) where: Base-Base interactions energy: -213.523 where: short stacking energy: -124.704 Base-Backbone interact. energy: -0.299 local terms energy: -107.504981 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -31.887 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: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -299.848309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.848309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.886012 (E_RNA) where: Base-Base interactions energy: -202.833 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.137 local terms energy: -96.915440 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -23.817 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: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -299.710014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.710014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.808319 (E_RNA) where: Base-Base interactions energy: -198.128 where: short stacking energy: -103.905 Base-Backbone interact. energy: -0.028 local terms energy: -101.652843 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -286.236316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.236316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.456566 (E_RNA) where: Base-Base interactions energy: -198.257 where: short stacking energy: -105.112 Base-Backbone interact. energy: -0.063 local terms energy: -88.137027 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -19.678 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: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -258.914134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.914134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.287329 (E_RNA) where: Base-Base interactions energy: -175.159 where: short stacking energy: -89.007 Base-Backbone interact. energy: -0.136 local terms energy: -85.992556 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -285.223286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.223286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.322952 (E_RNA) where: Base-Base interactions energy: -188.095 where: short stacking energy: -101.912 Base-Backbone interact. energy: 0.798 local terms energy: -98.025589 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -28.733 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: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -269.355240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.355240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.412157 (E_RNA) where: Base-Base interactions energy: -176.118 where: short stacking energy: -88.962 Base-Backbone interact. energy: -0.315 local terms energy: -92.979238 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -260.009832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.009832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.795968 (E_RNA) where: Base-Base interactions energy: -171.067 where: short stacking energy: -103.184 Base-Backbone interact. energy: -0.004 local terms energy: -89.725039 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -8.694 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -28.499 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: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -259.650609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.650609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.990867 (E_RNA) where: Base-Base interactions energy: -159.172 where: short stacking energy: -77.893 Base-Backbone interact. energy: -0.252 local terms energy: -100.567082 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -24.058 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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -332.742808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.742808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.762156 (E_RNA) where: Base-Base interactions energy: -220.659 where: short stacking energy: -114.042 Base-Backbone interact. energy: -0.518 local terms energy: -111.584930 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -322.717380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.717380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.891777 (E_RNA) where: Base-Base interactions energy: -211.192 where: short stacking energy: -125.062 Base-Backbone interact. energy: -0.000 local terms energy: -111.699659 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -32.820 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: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -303.880754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.880754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.950244 (E_RNA) where: Base-Base interactions energy: -196.709 where: short stacking energy: -112.568 Base-Backbone interact. energy: -1.058 local terms energy: -106.183788 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -296.963189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.963189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.139454 (E_RNA) where: Base-Base interactions energy: -195.580 where: short stacking energy: -106.483 Base-Backbone interact. energy: -1.308 local terms energy: -100.250991 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -30.140 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: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -289.558053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.558053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.884667 (E_RNA) where: Base-Base interactions energy: -195.404 where: short stacking energy: -107.892 Base-Backbone interact. energy: 0.651 local terms energy: -95.131574 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -24.838 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: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -274.359296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.359296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.035488 (E_RNA) where: Base-Base interactions energy: -180.041 where: short stacking energy: -96.025 Base-Backbone interact. energy: -0.109 local terms energy: -97.885219 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -276.923557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.923557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.126133 (E_RNA) where: Base-Base interactions energy: -187.638 where: short stacking energy: -107.871 Base-Backbone interact. energy: -0.149 local terms energy: -89.339033 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -21.812 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: 20 Temperature: 1.250000 Total energy: -278.687499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.687499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.147646 (E_RNA) where: Base-Base interactions energy: -182.259 where: short stacking energy: -92.923 Base-Backbone interact. energy: -2.576 local terms energy: -94.312668 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -270.716600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.716600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.852033 (E_RNA) where: Base-Base interactions energy: -169.766 where: short stacking energy: -94.042 Base-Backbone interact. energy: -0.160 local terms energy: -100.926851 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -256.089961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.089961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.363196 (E_RNA) where: Base-Base interactions energy: -157.523 where: short stacking energy: -81.156 Base-Backbone interact. energy: -1.353 local terms energy: -97.487363 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -20.155 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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -313.156903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.156903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.471048 (E_RNA) where: Base-Base interactions energy: -199.037 where: short stacking energy: -110.547 Base-Backbone interact. energy: -1.305 local terms energy: -113.129139 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -325.670436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.670436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.008768 (E_RNA) where: Base-Base interactions energy: -217.753 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.003 local terms energy: -108.253518 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -32.366 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -304.897505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.897505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.992611 (E_RNA) where: Base-Base interactions energy: -198.596 where: short stacking energy: -115.600 Base-Backbone interact. energy: -0.138 local terms energy: -106.258848 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -30.116 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: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -309.463830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.463830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.575315 (E_RNA) where: Base-Base interactions energy: -197.590 where: short stacking energy: -109.922 Base-Backbone interact. energy: -0.378 local terms energy: -111.607185 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -290.431023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.431023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.463226 (E_RNA) where: Base-Base interactions energy: -195.848 where: short stacking energy: -112.602 Base-Backbone interact. energy: -0.136 local terms energy: -94.479429 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -276.994160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.994160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.583045 (E_RNA) where: Base-Base interactions energy: -180.419 where: short stacking energy: -106.284 Base-Backbone interact. energy: -0.133 local terms energy: -97.030298 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -24.901 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: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -278.265447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.265447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.409308 (E_RNA) where: Base-Base interactions energy: -175.209 where: short stacking energy: -92.979 Base-Backbone interact. energy: -0.529 local terms energy: -102.671202 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -264.390620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.390620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.701689 (E_RNA) where: Base-Base interactions energy: -166.396 where: short stacking energy: -89.200 Base-Backbone interact. energy: -1.247 local terms energy: -97.059038 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -21.327 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: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -252.984690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.984690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.029743 (E_RNA) where: Base-Base interactions energy: -173.085 where: short stacking energy: -92.936 Base-Backbone interact. energy: -0.883 local terms energy: -80.061282 where: bonds (distance) C4'-P energy: -10.043 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -244.379076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.379076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.720802 (E_RNA) where: Base-Base interactions energy: -152.210 where: short stacking energy: -81.438 Base-Backbone interact. energy: -0.106 local terms energy: -93.405056 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -23.498 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: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -317.560461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.560461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.560461 (E_RNA) where: Base-Base interactions energy: -203.191 where: short stacking energy: -113.022 Base-Backbone interact. energy: -0.069 local terms energy: -114.300546 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -313.774738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.774738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.877536 (E_RNA) where: Base-Base interactions energy: -198.274 where: short stacking energy: -115.838 Base-Backbone interact. energy: -1.102 local terms energy: -114.502187 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -28.732 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: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -300.200845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.200845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.447001 (E_RNA) where: Base-Base interactions energy: -194.928 where: short stacking energy: -114.034 Base-Backbone interact. energy: -1.166 local terms energy: -104.353256 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -29.876 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: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -289.704000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.704000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.724244 (E_RNA) where: Base-Base interactions energy: -186.876 where: short stacking energy: -101.007 Base-Backbone interact. energy: 0.175 local terms energy: -103.023775 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -26.046 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: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -294.284285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.284285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.939418 (E_RNA) where: Base-Base interactions energy: -186.601 where: short stacking energy: -101.963 Base-Backbone interact. energy: 0.333 local terms energy: -108.671247 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -279.338989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.338989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.045050 (E_RNA) where: Base-Base interactions energy: -187.218 where: short stacking energy: -106.813 Base-Backbone interact. energy: -1.728 local terms energy: -93.099268 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -287.423045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.423045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.644618 (E_RNA) where: Base-Base interactions energy: -183.397 where: short stacking energy: -103.927 Base-Backbone interact. energy: -0.124 local terms energy: -104.123395 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -260.129066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.129066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.424592 (E_RNA) where: Base-Base interactions energy: -171.988 where: short stacking energy: -90.176 Base-Backbone interact. energy: -0.129 local terms energy: -89.307365 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -20.562 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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -251.155183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.155183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.449531 (E_RNA) where: Base-Base interactions energy: -162.783 where: short stacking energy: -88.089 Base-Backbone interact. energy: -0.134 local terms energy: -88.532001 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -245.578389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.578389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.712025 (E_RNA) where: Base-Base interactions energy: -159.602 where: short stacking energy: -77.690 Base-Backbone interact. energy: -0.535 local terms energy: -85.574112 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -317.560956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.560956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.587931 (E_RNA) where: Base-Base interactions energy: -206.268 where: short stacking energy: -116.833 Base-Backbone interact. energy: -0.068 local terms energy: -111.251499 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -313.018980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.018980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.087957 (E_RNA) where: Base-Base interactions energy: -203.656 where: short stacking energy: -125.791 Base-Backbone interact. energy: -0.396 local terms energy: -109.036669 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -302.336520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.336520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.380037 (E_RNA) where: Base-Base interactions energy: -193.592 where: short stacking energy: -112.690 Base-Backbone interact. energy: -0.118 local terms energy: -108.669920 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -305.107987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.107987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.652944 (E_RNA) where: Base-Base interactions energy: -196.423 where: short stacking energy: -116.962 Base-Backbone interact. energy: -0.034 local terms energy: -109.195761 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -27.902 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -278.939258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.939258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.071173 (E_RNA) where: Base-Base interactions energy: -183.584 where: short stacking energy: -96.866 Base-Backbone interact. energy: -1.489 local terms energy: -93.998779 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -288.009181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.009181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.027674 (E_RNA) where: Base-Base interactions energy: -201.353 where: short stacking energy: -113.371 Base-Backbone interact. energy: -2.132 local terms energy: -84.542688 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -9.577 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -281.157947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.157947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.554688 (E_RNA) where: Base-Base interactions energy: -184.952 where: short stacking energy: -103.329 Base-Backbone interact. energy: -0.677 local terms energy: -95.925291 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -23.821 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: 23 Temperature: 1.250000 Total energy: -268.563565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.563565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.080194 (E_RNA) where: Base-Base interactions energy: -172.357 where: short stacking energy: -95.776 Base-Backbone interact. energy: -0.100 local terms energy: -97.623218 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -255.712010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.712010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.097110 (E_RNA) where: Base-Base interactions energy: -166.640 where: short stacking energy: -93.939 Base-Backbone interact. energy: -0.059 local terms energy: -89.398653 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -248.182232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.182232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.543443 (E_RNA) where: Base-Base interactions energy: -154.853 where: short stacking energy: -83.106 Base-Backbone interact. energy: -0.392 local terms energy: -93.298602 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -324.488995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.488995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.717674 (E_RNA) where: Base-Base interactions energy: -210.781 where: short stacking energy: -121.790 Base-Backbone interact. energy: -0.300 local terms energy: -113.636251 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -313.245322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.245322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.571924 (E_RNA) where: Base-Base interactions energy: -195.986 where: short stacking energy: -113.864 Base-Backbone interact. energy: -0.039 local terms energy: -117.547171 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -32.491 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: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -306.495548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.495548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.818191 (E_RNA) where: Base-Base interactions energy: -201.070 where: short stacking energy: -107.577 Base-Backbone interact. energy: -0.218 local terms energy: -105.530751 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -300.295696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.295696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.519767 (E_RNA) where: Base-Base interactions energy: -196.990 where: short stacking energy: -113.908 Base-Backbone interact. energy: -0.002 local terms energy: -103.527653 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -30.200 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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -300.900817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.900817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.015518 (E_RNA) where: Base-Base interactions energy: -195.738 where: short stacking energy: -114.615 Base-Backbone interact. energy: -0.058 local terms energy: -105.218975 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -280.923604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.923604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.004888 (E_RNA) where: Base-Base interactions energy: -179.360 where: short stacking energy: -105.094 Base-Backbone interact. energy: 0.912 local terms energy: -102.556864 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -270.936928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.936928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.198563 (E_RNA) where: Base-Base interactions energy: -175.436 where: short stacking energy: -90.788 Base-Backbone interact. energy: -1.288 local terms energy: -94.474620 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -261.771842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.771842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.936336 (E_RNA) where: Base-Base interactions energy: -174.917 where: short stacking energy: -93.492 Base-Backbone interact. energy: -1.681 local terms energy: -85.338373 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -20.457 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: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -260.309344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.309344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.575225 (E_RNA) where: Base-Base interactions energy: -166.178 where: short stacking energy: -94.084 Base-Backbone interact. energy: -0.973 local terms energy: -93.424170 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -240.386808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.386808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.878409 (E_RNA) where: Base-Base interactions energy: -162.313 where: short stacking energy: -77.382 Base-Backbone interact. energy: -0.238 local terms energy: -78.327634 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -321.877268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.877268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.949397 (E_RNA) where: Base-Base interactions energy: -204.824 where: short stacking energy: -122.878 Base-Backbone interact. energy: -0.001 local terms energy: -117.124763 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -319.495502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.495502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.614562 (E_RNA) where: Base-Base interactions energy: -205.267 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.315 local terms energy: -114.032761 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -291.055804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.055804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.206391 (E_RNA) where: Base-Base interactions energy: -183.897 where: short stacking energy: -102.010 Base-Backbone interact. energy: -0.656 local terms energy: -106.653628 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -300.649623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.649623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.927878 (E_RNA) where: Base-Base interactions energy: -205.895 where: short stacking energy: -126.580 Base-Backbone interact. energy: -1.001 local terms energy: -94.031863 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -29.643 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -295.676918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.676918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.686068 (E_RNA) where: Base-Base interactions energy: -189.207 where: short stacking energy: -107.105 Base-Backbone interact. energy: -0.442 local terms energy: -106.037092 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -280.140005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.140005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.955411 (E_RNA) where: Base-Base interactions energy: -170.324 where: short stacking energy: -100.897 Base-Backbone interact. energy: -0.687 local terms energy: -109.944557 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -271.987736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.987736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.502988 (E_RNA) where: Base-Base interactions energy: -179.192 where: short stacking energy: -92.328 Base-Backbone interact. energy: -1.159 local terms energy: -92.152183 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -261.730443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.730443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.870900 (E_RNA) where: Base-Base interactions energy: -174.622 where: short stacking energy: -98.144 Base-Backbone interact. energy: -1.374 local terms energy: -85.875224 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -24.339 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: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -263.035742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.035742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.211658 (E_RNA) where: Base-Base interactions energy: -172.481 where: short stacking energy: -86.327 Base-Backbone interact. energy: 2.200 local terms energy: -92.931044 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -259.178474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.178474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.253086 (E_RNA) where: Base-Base interactions energy: -176.033 where: short stacking energy: -86.269 Base-Backbone interact. energy: -0.111 local terms energy: -83.109064 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -21.933 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: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -323.894598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.894598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.136825 (E_RNA) where: Base-Base interactions energy: -210.296 where: short stacking energy: -119.236 Base-Backbone interact. energy: -0.000 local terms energy: -113.840027 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -30.765 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: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -314.729461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.729461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.734264 (E_RNA) where: Base-Base interactions energy: -209.005 where: short stacking energy: -121.255 Base-Backbone interact. energy: -0.001 local terms energy: -105.728682 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -300.938329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.938329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.295960 (E_RNA) where: Base-Base interactions energy: -200.692 where: short stacking energy: -111.616 Base-Backbone interact. energy: 0.333 local terms energy: -100.937390 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -24.162 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: 26 Temperature: 1.050000 Total energy: -295.833896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.833896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.062086 (E_RNA) where: Base-Base interactions energy: -195.847 where: short stacking energy: -111.820 Base-Backbone interact. energy: -0.079 local terms energy: -100.136245 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -293.953884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.953884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.313284 (E_RNA) where: Base-Base interactions energy: -191.809 where: short stacking energy: -102.320 Base-Backbone interact. energy: 0.449 local terms energy: -102.953820 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -286.586799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.586799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.865253 (E_RNA) where: Base-Base interactions energy: -188.044 where: short stacking energy: -107.474 Base-Backbone interact. energy: -0.629 local terms energy: -98.192373 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -26.698 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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -296.366994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.366994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.506882 (E_RNA) where: Base-Base interactions energy: -200.308 where: short stacking energy: -112.129 Base-Backbone interact. energy: -0.836 local terms energy: -95.363374 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -28.442 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: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -261.405096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.405096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.455987 (E_RNA) where: Base-Base interactions energy: -165.011 where: short stacking energy: -84.323 Base-Backbone interact. energy: -0.002 local terms energy: -96.442557 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -268.132751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.132751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.673481 (E_RNA) where: Base-Base interactions energy: -183.217 where: short stacking energy: -97.205 Base-Backbone interact. energy: -0.001 local terms energy: -85.455633 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -23.325 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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -258.332282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.332282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.480684 (E_RNA) where: Base-Base interactions energy: -169.525 where: short stacking energy: -88.388 Base-Backbone interact. energy: -0.150 local terms energy: -88.805939 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -25.285 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: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -314.572037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.572037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.827454 (E_RNA) where: Base-Base interactions energy: -204.020 where: short stacking energy: -114.401 Base-Backbone interact. energy: -0.994 local terms energy: -109.813659 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -29.247 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: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -321.405732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.405732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.601248 (E_RNA) where: Base-Base interactions energy: -212.804 where: short stacking energy: -126.453 Base-Backbone interact. energy: -0.280 local terms energy: -108.517655 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -32.145 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: 27 Temperature: 1.000000 Total energy: -320.002877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.002877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.181364 (E_RNA) where: Base-Base interactions energy: -214.142 where: short stacking energy: -118.813 Base-Backbone interact. energy: -0.593 local terms energy: -105.445948 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -27.674 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: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -279.137136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.137136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.317124 (E_RNA) where: Base-Base interactions energy: -182.013 where: short stacking energy: -94.620 Base-Backbone interact. energy: 0.675 local terms energy: -97.979329 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -26.716 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: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -292.452355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.452355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.508250 (E_RNA) where: Base-Base interactions energy: -187.050 where: short stacking energy: -105.708 Base-Backbone interact. energy: -0.293 local terms energy: -105.165221 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -26.942 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: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -278.109125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.109125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.462181 (E_RNA) where: Base-Base interactions energy: -194.096 where: short stacking energy: -106.917 Base-Backbone interact. energy: -0.160 local terms energy: -84.206314 where: bonds (distance) C4'-P energy: -9.972 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -24.242 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: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -275.686499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.686499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.810195 (E_RNA) where: Base-Base interactions energy: -179.598 where: short stacking energy: -94.867 Base-Backbone interact. energy: -0.002 local terms energy: -96.210135 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -268.132145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.132145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.541444 (E_RNA) where: Base-Base interactions energy: -181.817 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.006 local terms energy: -86.718326 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -249.186502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.186502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.342867 (E_RNA) where: Base-Base interactions energy: -164.257 where: short stacking energy: -90.360 Base-Backbone interact. energy: -0.158 local terms energy: -84.927601 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -235.006761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.006761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.207431 (E_RNA) where: Base-Base interactions energy: -144.551 where: short stacking energy: -71.462 Base-Backbone interact. energy: -0.872 local terms energy: -92.784045 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -312.247343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.247343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.490586 (E_RNA) where: Base-Base interactions energy: -204.259 where: short stacking energy: -112.227 Base-Backbone interact. energy: -0.901 local terms energy: -107.330347 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -314.535919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.535919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.543648 (E_RNA) where: Base-Base interactions energy: -199.353 where: short stacking energy: -111.789 Base-Backbone interact. energy: -0.176 local terms energy: -115.014207 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -30.530 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -313.456725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.456725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.766696 (E_RNA) where: Base-Base interactions energy: -210.349 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.713 local terms energy: -102.704898 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -292.868176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.868176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.047351 (E_RNA) where: Base-Base interactions energy: -192.054 where: short stacking energy: -106.265 Base-Backbone interact. energy: 0.142 local terms energy: -101.134509 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -26.204 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: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -287.113170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.113170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.548553 (E_RNA) where: Base-Base interactions energy: -189.464 where: short stacking energy: -98.005 Base-Backbone interact. energy: -1.910 local terms energy: -96.174210 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -284.708852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.708852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.739088 (E_RNA) where: Base-Base interactions energy: -180.589 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.303 local terms energy: -103.847085 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -23.643 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: 28 Temperature: 1.200000 Total energy: -274.673006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.673006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.922393 (E_RNA) where: Base-Base interactions energy: -184.444 where: short stacking energy: -103.155 Base-Backbone interact. energy: 0.078 local terms energy: -90.555585 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -258.993724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.993724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.265742 (E_RNA) where: Base-Base interactions energy: -173.793 where: short stacking energy: -97.688 Base-Backbone interact. energy: -0.886 local terms energy: -84.586255 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -20.612 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: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -208.117184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.117184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.869184 (E_RNA) where: Base-Base interactions energy: -120.309 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.891 local terms energy: -95.668778 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -254.363849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.363849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.693066 (E_RNA) where: Base-Base interactions energy: -168.611 where: short stacking energy: -89.037 Base-Backbone interact. energy: -0.252 local terms energy: -85.830659 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -313.285610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.285610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.285610 (E_RNA) where: Base-Base interactions energy: -202.750 where: short stacking energy: -114.796 Base-Backbone interact. energy: -0.222 local terms energy: -110.313331 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -320.218993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.218993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.413866 (E_RNA) where: Base-Base interactions energy: -213.488 where: short stacking energy: -129.229 Base-Backbone interact. energy: -0.417 local terms energy: -106.508872 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -307.200566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.200566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.339873 (E_RNA) where: Base-Base interactions energy: -205.858 where: short stacking energy: -113.944 Base-Backbone interact. energy: -1.267 local terms energy: -100.214894 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -25.259 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: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -292.296753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.296753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.116519 (E_RNA) where: Base-Base interactions energy: -196.982 where: short stacking energy: -106.947 Base-Backbone interact. energy: -0.120 local terms energy: -96.014541 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -24.472 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: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -296.977107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.977107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.059343 (E_RNA) where: Base-Base interactions energy: -197.703 where: short stacking energy: -109.128 Base-Backbone interact. energy: -0.794 local terms energy: -98.562542 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -27.908 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: 29 Temperature: 1.150000 Total energy: -280.262824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.262824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.318121 (E_RNA) where: Base-Base interactions energy: -179.080 where: short stacking energy: -100.902 Base-Backbone interact. energy: -0.110 local terms energy: -102.128135 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -268.460328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.460328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.659738 (E_RNA) where: Base-Base interactions energy: -175.636 where: short stacking energy: -98.224 Base-Backbone interact. energy: 0.444 local terms energy: -93.467456 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -23.652 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: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -273.553038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.553038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.874458 (E_RNA) where: Base-Base interactions energy: -177.697 where: short stacking energy: -98.216 Base-Backbone interact. energy: -0.907 local terms energy: -95.269843 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -20.704 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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -227.460192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.460192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.417438 (E_RNA) where: Base-Base interactions energy: -147.442 where: short stacking energy: -82.293 Base-Backbone interact. energy: 1.102 local terms energy: -83.077035 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -245.206229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.206229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.205442 (E_RNA) where: Base-Base interactions energy: -164.596 where: short stacking energy: -91.693 Base-Backbone interact. energy: -0.740 local terms energy: -83.869511 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -331.520878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.520878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.595804 (E_RNA) where: Base-Base interactions energy: -209.478 where: short stacking energy: -122.542 Base-Backbone interact. energy: -0.001 local terms energy: -122.116652 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -307.873347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.873347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.025049 (E_RNA) where: Base-Base interactions energy: -200.027 where: short stacking energy: -112.988 Base-Backbone interact. energy: -0.666 local terms energy: -107.331857 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -28.780 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -302.202278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.202278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.447787 (E_RNA) where: Base-Base interactions energy: -194.993 where: short stacking energy: -111.643 Base-Backbone interact. energy: -0.021 local terms energy: -107.433553 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -27.038 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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -292.665287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.665287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.868057 (E_RNA) where: Base-Base interactions energy: -191.412 where: short stacking energy: -110.604 Base-Backbone interact. energy: -0.450 local terms energy: -101.006524 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -24.248 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: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -291.473831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.473831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.492802 (E_RNA) where: Base-Base interactions energy: -194.987 where: short stacking energy: -108.020 Base-Backbone interact. energy: -0.290 local terms energy: -96.216421 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -282.325093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.325093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.787177 (E_RNA) where: Base-Base interactions energy: -189.898 where: short stacking energy: -101.081 Base-Backbone interact. energy: -0.068 local terms energy: -92.820711 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -27.701 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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -264.897141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.897141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.371687 (E_RNA) where: Base-Base interactions energy: -175.927 where: short stacking energy: -92.078 Base-Backbone interact. energy: -1.038 local terms energy: -88.406546 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -257.509839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.509839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.877211 (E_RNA) where: Base-Base interactions energy: -162.827 where: short stacking energy: -87.473 Base-Backbone interact. energy: -0.673 local terms energy: -94.376839 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -21.660 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: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -250.955409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.955409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.669380 (E_RNA) where: Base-Base interactions energy: -167.224 where: short stacking energy: -88.404 Base-Backbone interact. energy: -0.404 local terms energy: -84.042047 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -17.124 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: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -218.952431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.952431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.792128 (E_RNA) where: Base-Base interactions energy: -143.456 where: short stacking energy: -76.325 Base-Backbone interact. energy: -1.293 local terms energy: -76.043584 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -21.029 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: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -320.038549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.038549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.254310 (E_RNA) where: Base-Base interactions energy: -203.733 where: short stacking energy: -118.013 Base-Backbone interact. energy: -2.355 local terms energy: -114.166152 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -33.433 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: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -314.110707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.110707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.442861 (E_RNA) where: Base-Base interactions energy: -208.934 where: short stacking energy: -117.423 Base-Backbone interact. energy: 1.033 local terms energy: -106.542023 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -31.308 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: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -317.292389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.292389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.541150 (E_RNA) where: Base-Base interactions energy: -208.654 where: short stacking energy: -124.889 Base-Backbone interact. energy: -0.001 local terms energy: -108.886465 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -296.869174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.869174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.973209 (E_RNA) where: Base-Base interactions energy: -192.051 where: short stacking energy: -109.124 Base-Backbone interact. energy: -0.012 local terms energy: -104.910325 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -26.470 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: 31 Temperature: 1.100000 Total energy: -299.813147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.813147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.893679 (E_RNA) where: Base-Base interactions energy: -192.860 where: short stacking energy: -112.773 Base-Backbone interact. energy: -0.003 local terms energy: -107.030899 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -31.007 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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -276.028749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.028749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.062334 (E_RNA) where: Base-Base interactions energy: -176.978 where: short stacking energy: -99.394 Base-Backbone interact. energy: -0.560 local terms energy: -98.523722 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -272.208535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.208535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.798420 (E_RNA) where: Base-Base interactions energy: -172.885 where: short stacking energy: -96.885 Base-Backbone interact. energy: -0.003 local terms energy: -99.910372 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -249.754651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.754651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.245077 (E_RNA) where: Base-Base interactions energy: -161.700 where: short stacking energy: -79.163 Base-Backbone interact. energy: -1.558 local terms energy: -86.987359 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -19.903 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: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -264.247851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.247851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.508691 (E_RNA) where: Base-Base interactions energy: -179.617 where: short stacking energy: -90.753 Base-Backbone interact. energy: -0.443 local terms energy: -84.449156 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -10.369 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -243.545342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.545342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.868779 (E_RNA) where: Base-Base interactions energy: -162.823 where: short stacking energy: -85.651 Base-Backbone interact. energy: -1.064 local terms energy: -79.981303 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -324.493439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.493439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.566906 (E_RNA) where: Base-Base interactions energy: -206.158 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.641 local terms energy: -117.767645 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -316.195935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.195935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.310624 (E_RNA) where: Base-Base interactions energy: -206.223 where: short stacking energy: -118.888 Base-Backbone interact. energy: -0.285 local terms energy: -109.803462 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -309.535233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.535233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.164017 (E_RNA) where: Base-Base interactions energy: -193.211 where: short stacking energy: -108.425 Base-Backbone interact. energy: -0.885 local terms energy: -116.068254 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -33.710 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: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -291.607406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.607406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.747213 (E_RNA) where: Base-Base interactions energy: -191.317 where: short stacking energy: -102.815 Base-Backbone interact. energy: -0.336 local terms energy: -100.094394 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -283.484227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.484227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.697743 (E_RNA) where: Base-Base interactions energy: -194.145 where: short stacking energy: -107.922 Base-Backbone interact. energy: -0.948 local terms energy: -88.604364 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -283.776036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.776036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.002653 (E_RNA) where: Base-Base interactions energy: -186.773 where: short stacking energy: -104.559 Base-Backbone interact. energy: -1.016 local terms energy: -96.214088 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -21.704 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: 32 Temperature: 1.200000 Total energy: -276.835390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.835390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.405331 (E_RNA) where: Base-Base interactions energy: -179.059 where: short stacking energy: -94.967 Base-Backbone interact. energy: -0.579 local terms energy: -97.767483 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -274.552507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.552507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.753240 (E_RNA) where: Base-Base interactions energy: -174.355 where: short stacking energy: -93.082 Base-Backbone interact. energy: -0.512 local terms energy: -99.886187 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -26.410 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: 32 Temperature: 1.300000 Total energy: -259.300935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.300935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.522261 (E_RNA) where: Base-Base interactions energy: -172.556 where: short stacking energy: -99.840 Base-Backbone interact. energy: -0.300 local terms energy: -86.666309 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -257.505137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.505137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.717067 (E_RNA) where: Base-Base interactions energy: -163.237 where: short stacking energy: -74.718 Base-Backbone interact. energy: -0.651 local terms energy: -93.828605 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -315.978583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.978583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.192557 (E_RNA) where: Base-Base interactions energy: -209.338 where: short stacking energy: -118.813 Base-Backbone interact. energy: -0.677 local terms energy: -106.177807 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -29.874 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: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -323.096646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.096646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.775030 (E_RNA) where: Base-Base interactions energy: -216.722 where: short stacking energy: -119.994 Base-Backbone interact. energy: -0.015 local terms energy: -107.038679 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -29.747 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: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -307.483494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.483494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.538296 (E_RNA) where: Base-Base interactions energy: -200.834 where: short stacking energy: -113.173 Base-Backbone interact. energy: -1.411 local terms energy: -105.293390 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -291.194367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.194367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.210661 (E_RNA) where: Base-Base interactions energy: -187.404 where: short stacking energy: -99.723 Base-Backbone interact. energy: -0.136 local terms energy: -103.670827 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -27.599 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: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -296.673408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.673408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.873909 (E_RNA) where: Base-Base interactions energy: -186.488 where: short stacking energy: -103.538 Base-Backbone interact. energy: 0.083 local terms energy: -110.469807 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -288.213942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.213942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.218332 (E_RNA) where: Base-Base interactions energy: -192.001 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.972 local terms energy: -95.244811 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -32.064 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: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -266.616730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.616730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.849511 (E_RNA) where: Base-Base interactions energy: -172.366 where: short stacking energy: -99.322 Base-Backbone interact. energy: -0.160 local terms energy: -97.324330 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 3.233 (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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -257.096379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.096379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.515585 (E_RNA) where: Base-Base interactions energy: -154.946 where: short stacking energy: -90.272 Base-Backbone interact. energy: -0.069 local terms energy: -102.500209 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -256.436804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.436804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.785336 (E_RNA) where: Base-Base interactions energy: -173.775 where: short stacking energy: -96.501 Base-Backbone interact. energy: -0.746 local terms energy: -82.264643 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -26.772 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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -249.445324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.445324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.751999 (E_RNA) where: Base-Base interactions energy: -163.927 where: short stacking energy: -85.044 Base-Backbone interact. energy: -0.313 local terms energy: -85.512043 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -20.079 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -329.079430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.079430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.397996 (E_RNA) where: Base-Base interactions energy: -214.288 where: short stacking energy: -125.047 Base-Backbone interact. energy: -1.240 local terms energy: -113.870184 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -31.349 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: 34 Temperature: 0.950000 Total energy: -313.750865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.750865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.912397 (E_RNA) where: Base-Base interactions energy: -200.590 where: short stacking energy: -119.099 Base-Backbone interact. energy: -1.224 local terms energy: -112.098116 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -30.257 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: 34 Temperature: 1.000000 Total energy: -313.579641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.579641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.708422 (E_RNA) where: Base-Base interactions energy: -198.588 where: short stacking energy: -116.649 Base-Backbone interact. energy: -0.937 local terms energy: -114.184020 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -31.196 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: 34 Temperature: 1.050000 Total energy: -301.988336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.988336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.069749 (E_RNA) where: Base-Base interactions energy: -195.044 where: short stacking energy: -109.751 Base-Backbone interact. energy: -0.639 local terms energy: -106.386811 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -280.632298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.632298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.885152 (E_RNA) where: Base-Base interactions energy: -188.509 where: short stacking energy: -97.749 Base-Backbone interact. energy: -0.053 local terms energy: -92.322946 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -25.408 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: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -283.786404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.786404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.348203 (E_RNA) where: Base-Base interactions energy: -180.515 where: short stacking energy: -92.654 Base-Backbone interact. energy: -0.431 local terms energy: -103.402938 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -28.080 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: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -272.203684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.203684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.286056 (E_RNA) where: Base-Base interactions energy: -182.250 where: short stacking energy: -103.219 Base-Backbone interact. energy: -0.436 local terms energy: -89.599277 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -272.286865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.286865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.360850 (E_RNA) where: Base-Base interactions energy: -182.456 where: short stacking energy: -98.598 Base-Backbone interact. energy: -0.965 local terms energy: -88.939775 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -251.931744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.931744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.068909 (E_RNA) where: Base-Base interactions energy: -161.162 where: short stacking energy: -76.993 Base-Backbone interact. energy: 0.213 local terms energy: -91.120194 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -254.772593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.772593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.884562 (E_RNA) where: Base-Base interactions energy: -171.389 where: short stacking energy: -89.123 Base-Backbone interact. energy: -0.223 local terms energy: -83.272337 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -5.703 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -323.300932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.300932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.312814 (E_RNA) where: Base-Base interactions energy: -213.467 where: short stacking energy: -124.682 Base-Backbone interact. energy: -0.844 local terms energy: -109.001585 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -306.234021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.234021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.333696 (E_RNA) where: Base-Base interactions energy: -200.786 where: short stacking energy: -114.932 Base-Backbone interact. energy: -1.014 local terms energy: -104.534094 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -299.911488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.911488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.978096 (E_RNA) where: Base-Base interactions energy: -196.842 where: short stacking energy: -110.820 Base-Backbone interact. energy: -0.908 local terms energy: -102.228628 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -29.108 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -290.635569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.635569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.764485 (E_RNA) where: Base-Base interactions energy: -194.121 where: short stacking energy: -111.216 Base-Backbone interact. energy: -0.920 local terms energy: -95.723441 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -286.798527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.798527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.931901 (E_RNA) where: Base-Base interactions energy: -193.560 where: short stacking energy: -112.473 Base-Backbone interact. energy: 0.215 local terms energy: -93.587254 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -287.940122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.940122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.941828 (E_RNA) where: Base-Base interactions energy: -188.908 where: short stacking energy: -101.844 Base-Backbone interact. energy: -1.304 local terms energy: -97.730583 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -274.620068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.620068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.585699 (E_RNA) where: Base-Base interactions energy: -180.353 where: short stacking energy: -101.400 Base-Backbone interact. energy: -0.056 local terms energy: -95.177353 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -25.357 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: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -261.769174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.769174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.137663 (E_RNA) where: Base-Base interactions energy: -165.177 where: short stacking energy: -88.838 Base-Backbone interact. energy: -0.007 local terms energy: -96.954316 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -253.204492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.204492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.449772 (E_RNA) where: Base-Base interactions energy: -168.980 where: short stacking energy: -95.337 Base-Backbone interact. energy: 1.816 local terms energy: -86.285056 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -238.178199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.178199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.318114 (E_RNA) where: Base-Base interactions energy: -159.528 where: short stacking energy: -77.539 Base-Backbone interact. energy: -0.952 local terms energy: -77.838079 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -9.055 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -316.091133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.091133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.214154 (E_RNA) where: Base-Base interactions energy: -209.518 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.070 local terms energy: -106.626254 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -27.617 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: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -305.068096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.068096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.124819 (E_RNA) where: Base-Base interactions energy: -199.210 where: short stacking energy: -110.124 Base-Backbone interact. energy: -0.789 local terms energy: -105.126423 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -29.887 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: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -304.265052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.265052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.633780 (E_RNA) where: Base-Base interactions energy: -189.276 where: short stacking energy: -103.487 Base-Backbone interact. energy: -0.987 local terms energy: -114.370425 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -289.769959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.769959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.959342 (E_RNA) where: Base-Base interactions energy: -186.836 where: short stacking energy: -98.839 Base-Backbone interact. energy: -0.640 local terms energy: -102.483421 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -288.672897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.672897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.788895 (E_RNA) where: Base-Base interactions energy: -186.426 where: short stacking energy: -104.548 Base-Backbone interact. energy: -0.038 local terms energy: -102.324369 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -273.119038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.119038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.293734 (E_RNA) where: Base-Base interactions energy: -175.676 where: short stacking energy: -94.946 Base-Backbone interact. energy: 0.468 local terms energy: -98.085396 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -26.110 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: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -267.483313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.483313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.890248 (E_RNA) where: Base-Base interactions energy: -174.011 where: short stacking energy: -91.319 Base-Backbone interact. energy: -0.516 local terms energy: -93.363995 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -24.775 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: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -263.463055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.463055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.910924 (E_RNA) where: Base-Base interactions energy: -171.239 where: short stacking energy: -96.364 Base-Backbone interact. energy: -0.470 local terms energy: -92.202211 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -271.439454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.439454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.659053 (E_RNA) where: Base-Base interactions energy: -175.948 where: short stacking energy: -89.052 Base-Backbone interact. energy: -0.269 local terms energy: -95.442020 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -24.561 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -253.972090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.972090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.299201 (E_RNA) where: Base-Base interactions energy: -163.979 where: short stacking energy: -82.827 Base-Backbone interact. energy: -0.631 local terms energy: -89.689836 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -20.026 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: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -327.193596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.193596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.228300 (E_RNA) where: Base-Base interactions energy: -222.781 where: short stacking energy: -126.642 Base-Backbone interact. energy: 0.160 local terms energy: -104.607504 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -302.093919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.093919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.280730 (E_RNA) where: Base-Base interactions energy: -188.560 where: short stacking energy: -107.360 Base-Backbone interact. energy: -0.034 local terms energy: -113.686244 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -31.007 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -301.724800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.724800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.856074 (E_RNA) where: Base-Base interactions energy: -199.460 where: short stacking energy: -111.216 Base-Backbone interact. energy: -0.949 local terms energy: -101.446833 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -296.151380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.151380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.327533 (E_RNA) where: Base-Base interactions energy: -195.660 where: short stacking energy: -102.582 Base-Backbone interact. energy: -0.198 local terms energy: -100.470477 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -28.232 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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -284.714915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.714915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.752512 (E_RNA) where: Base-Base interactions energy: -185.316 where: short stacking energy: -95.917 Base-Backbone interact. energy: -1.451 local terms energy: -97.985286 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -24.485 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: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -280.515821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.515821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.803748 (E_RNA) where: Base-Base interactions energy: -177.264 where: short stacking energy: -99.695 Base-Backbone interact. energy: -0.299 local terms energy: -103.240789 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -27.878 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: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -276.965158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.965158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.203863 (E_RNA) where: Base-Base interactions energy: -186.714 where: short stacking energy: -101.391 Base-Backbone interact. energy: -0.470 local terms energy: -90.019849 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -270.511428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.511428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.602243 (E_RNA) where: Base-Base interactions energy: -168.894 where: short stacking energy: -97.048 Base-Backbone interact. energy: -0.906 local terms energy: -100.803026 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -252.687770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.687770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.809115 (E_RNA) where: Base-Base interactions energy: -163.391 where: short stacking energy: -81.193 Base-Backbone interact. energy: -0.196 local terms energy: -89.221911 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -251.841542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.841542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.354055 (E_RNA) where: Base-Base interactions energy: -170.825 where: short stacking energy: -94.582 Base-Backbone interact. energy: -0.005 local terms energy: -81.523367 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -21.237 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: 38 Temperature: 0.900000 Total energy: -326.189041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.189041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.366515 (E_RNA) where: Base-Base interactions energy: -215.425 where: short stacking energy: -114.396 Base-Backbone interact. energy: -0.011 local terms energy: -110.930181 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -29.051 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: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -287.621260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.621260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.659531 (E_RNA) where: Base-Base interactions energy: -191.541 where: short stacking energy: -103.288 Base-Backbone interact. energy: -0.426 local terms energy: -95.692297 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -303.660231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.660231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.003847 (E_RNA) where: Base-Base interactions energy: -198.056 where: short stacking energy: -101.471 Base-Backbone interact. energy: -0.364 local terms energy: -105.584476 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -306.530782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.530782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.755385 (E_RNA) where: Base-Base interactions energy: -194.998 where: short stacking energy: -113.634 Base-Backbone interact. energy: -0.048 local terms energy: -111.708792 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -292.545777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.545777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.673344 (E_RNA) where: Base-Base interactions energy: -188.599 where: short stacking energy: -96.880 Base-Backbone interact. energy: -0.506 local terms energy: -103.567896 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -279.045014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.045014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.404856 (E_RNA) where: Base-Base interactions energy: -180.950 where: short stacking energy: -92.579 Base-Backbone interact. energy: 0.083 local terms energy: -98.537191 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -24.659 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: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -258.774267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.774267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.867833 (E_RNA) where: Base-Base interactions energy: -172.627 where: short stacking energy: -92.222 Base-Backbone interact. energy: -0.028 local terms energy: -86.213220 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -21.006 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: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -274.203700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.203700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.399468 (E_RNA) where: Base-Base interactions energy: -180.186 where: short stacking energy: -101.998 Base-Backbone interact. energy: -0.323 local terms energy: -93.890362 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -257.406540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.406540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.866354 (E_RNA) where: Base-Base interactions energy: -166.849 where: short stacking energy: -83.867 Base-Backbone interact. energy: -0.072 local terms energy: -90.944855 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -22.923 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: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -255.279099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.279099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.417380 (E_RNA) where: Base-Base interactions energy: -164.901 where: short stacking energy: -87.719 Base-Backbone interact. energy: -0.564 local terms energy: -89.952184 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -314.880614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.880614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.048669 (E_RNA) where: Base-Base interactions energy: -211.471 where: short stacking energy: -112.912 Base-Backbone interact. energy: -0.733 local terms energy: -102.843786 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -25.757 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: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -318.853758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.853758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.024627 (E_RNA) where: Base-Base interactions energy: -214.854 where: short stacking energy: -118.206 Base-Backbone interact. energy: -1.673 local terms energy: -102.498244 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -28.174 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: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -299.071918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.071918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.089564 (E_RNA) where: Base-Base interactions energy: -185.822 where: short stacking energy: -101.982 Base-Backbone interact. energy: -0.807 local terms energy: -112.460538 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -294.291633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.291633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.119987 (E_RNA) where: Base-Base interactions energy: -200.778 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.066 local terms energy: -94.276609 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -281.933993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.933993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.285147 (E_RNA) where: Base-Base interactions energy: -179.171 where: short stacking energy: -103.962 Base-Backbone interact. energy: 4.238 local terms energy: -107.352425 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -30.799 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: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -265.870724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.870724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.026652 (E_RNA) where: Base-Base interactions energy: -169.619 where: short stacking energy: -87.326 Base-Backbone interact. energy: -1.083 local terms energy: -95.324305 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -23.248 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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -273.477479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.477479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.665497 (E_RNA) where: Base-Base interactions energy: -179.908 where: short stacking energy: -90.358 Base-Backbone interact. energy: -0.870 local terms energy: -92.887585 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -261.388886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.388886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.639187 (E_RNA) where: Base-Base interactions energy: -167.374 where: short stacking energy: -91.095 Base-Backbone interact. energy: -1.475 local terms energy: -92.790099 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -265.914280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.914280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.055601 (E_RNA) where: Base-Base interactions energy: -170.166 where: short stacking energy: -88.037 Base-Backbone interact. energy: -0.802 local terms energy: -95.087731 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -26.792 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: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -253.730985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.730985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.002013 (E_RNA) where: Base-Base interactions energy: -163.742 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.433 local terms energy: -89.826985 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -316.009311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.009311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.009311 (E_RNA) where: Base-Base interactions energy: -210.540 where: short stacking energy: -104.821 Base-Backbone interact. energy: 0.275 local terms energy: -105.744298 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -25.166 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: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -311.814333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.814333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.900458 (E_RNA) where: Base-Base interactions energy: -209.992 where: short stacking energy: -103.019 Base-Backbone interact. energy: 0.121 local terms energy: -102.029510 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -297.506207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.506207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.771975 (E_RNA) where: Base-Base interactions energy: -192.388 where: short stacking energy: -102.255 Base-Backbone interact. energy: -0.206 local terms energy: -105.177964 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -295.315678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.315678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.390651 (E_RNA) where: Base-Base interactions energy: -195.654 where: short stacking energy: -108.626 Base-Backbone interact. energy: -0.762 local terms energy: -98.975251 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -287.593771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.593771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.832265 (E_RNA) where: Base-Base interactions energy: -188.260 where: short stacking energy: -106.160 Base-Backbone interact. energy: -0.352 local terms energy: -99.219773 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -23.408 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: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -288.762534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.762534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.968980 (E_RNA) where: Base-Base interactions energy: -187.051 where: short stacking energy: -101.593 Base-Backbone interact. energy: -0.001 local terms energy: -101.917014 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -282.569229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.569229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.995086 (E_RNA) where: Base-Base interactions energy: -188.702 where: short stacking energy: -106.133 Base-Backbone interact. energy: 0.610 local terms energy: -94.902708 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -271.216514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.216514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.451410 (E_RNA) where: Base-Base interactions energy: -176.782 where: short stacking energy: -95.650 Base-Backbone interact. energy: -0.387 local terms energy: -94.282365 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -260.446924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.446924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.482072 (E_RNA) where: Base-Base interactions energy: -163.367 where: short stacking energy: -84.044 Base-Backbone interact. energy: 0.163 local terms energy: -97.277653 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -256.218304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.218304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.340559 (E_RNA) where: Base-Base interactions energy: -161.541 where: short stacking energy: -88.572 Base-Backbone interact. energy: 1.526 local terms energy: -96.325997 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -319.820007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.820007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.954870 (E_RNA) where: Base-Base interactions energy: -206.304 where: short stacking energy: -113.611 Base-Backbone interact. energy: -1.433 local terms energy: -112.218225 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -28.724 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: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -314.374333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.374333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.401147 (E_RNA) where: Base-Base interactions energy: -204.980 where: short stacking energy: -109.506 Base-Backbone interact. energy: -0.611 local terms energy: -108.810372 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -30.877 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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -311.774230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.774230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.871038 (E_RNA) where: Base-Base interactions energy: -205.303 where: short stacking energy: -108.176 Base-Backbone interact. energy: -0.149 local terms energy: -106.418848 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -293.508971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.508971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.555125 (E_RNA) where: Base-Base interactions energy: -194.536 where: short stacking energy: -111.703 Base-Backbone interact. energy: -0.327 local terms energy: -98.691627 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -29.018 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: 41 Temperature: 1.100000 Total energy: -290.540348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.540348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.846838 (E_RNA) where: Base-Base interactions energy: -192.372 where: short stacking energy: -103.913 Base-Backbone interact. energy: -0.023 local terms energy: -98.452326 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -287.670780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.670780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.130263 (E_RNA) where: Base-Base interactions energy: -187.335 where: short stacking energy: -102.100 Base-Backbone interact. energy: -0.023 local terms energy: -100.772434 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -276.820944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.820944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.900605 (E_RNA) where: Base-Base interactions energy: -179.921 where: short stacking energy: -95.753 Base-Backbone interact. energy: 0.453 local terms energy: -97.432179 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -269.922502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.922502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.462247 (E_RNA) where: Base-Base interactions energy: -176.058 where: short stacking energy: -84.917 Base-Backbone interact. energy: -0.825 local terms energy: -93.579050 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -21.805 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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -255.246792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.246792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.374671 (E_RNA) where: Base-Base interactions energy: -165.706 where: short stacking energy: -78.147 Base-Backbone interact. energy: 0.154 local terms energy: -89.822871 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -254.213468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.213468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.741949 (E_RNA) where: Base-Base interactions energy: -164.117 where: short stacking energy: -83.329 Base-Backbone interact. energy: 0.027 local terms energy: -90.651561 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -17.669 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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -314.523660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.523660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.819614 (E_RNA) where: Base-Base interactions energy: -204.421 where: short stacking energy: -110.192 Base-Backbone interact. energy: -0.192 local terms energy: -110.206736 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -28.868 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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -316.241054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.241054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.944904 (E_RNA) where: Base-Base interactions energy: -207.350 where: short stacking energy: -118.480 Base-Backbone interact. energy: -1.169 local terms energy: -108.426138 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -32.011 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: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -307.007582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.007582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.194820 (E_RNA) where: Base-Base interactions energy: -196.834 where: short stacking energy: -113.399 Base-Backbone interact. energy: -0.579 local terms energy: -109.782657 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -26.736 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: 42 Temperature: 1.050000 Total energy: -292.054202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.054202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.101777 (E_RNA) where: Base-Base interactions energy: -193.249 where: short stacking energy: -101.460 Base-Backbone interact. energy: -1.008 local terms energy: -97.844719 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -291.342019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.342019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.758013 (E_RNA) where: Base-Base interactions energy: -190.690 where: short stacking energy: -104.006 Base-Backbone interact. energy: 0.125 local terms energy: -101.192941 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -26.048 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: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -292.551977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.551977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.664498 (E_RNA) where: Base-Base interactions energy: -191.583 where: short stacking energy: -104.525 Base-Backbone interact. energy: -0.512 local terms energy: -100.569380 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -33.000 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: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -273.593027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.593027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.994782 (E_RNA) where: Base-Base interactions energy: -182.136 where: short stacking energy: -102.896 Base-Backbone interact. energy: -0.273 local terms energy: -92.585817 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -267.548027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.548027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.783212 (E_RNA) where: Base-Base interactions energy: -168.737 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.552 local terms energy: -98.494424 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -253.796174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.796174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.523158 (E_RNA) where: Base-Base interactions energy: -169.219 where: short stacking energy: -94.348 Base-Backbone interact. energy: -0.075 local terms energy: -86.229337 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -266.976839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.976839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.245706 (E_RNA) where: Base-Base interactions energy: -177.636 where: short stacking energy: -92.787 Base-Backbone interact. energy: -0.112 local terms energy: -89.497024 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -24.762 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: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -312.448292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.448292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.543497 (E_RNA) where: Base-Base interactions energy: -202.490 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.899 local terms energy: -109.154323 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -313.577333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.577333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.766669 (E_RNA) where: Base-Base interactions energy: -201.887 where: short stacking energy: -121.375 Base-Backbone interact. energy: -0.261 local terms energy: -111.618671 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -33.673 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -299.792375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.792375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.804017 (E_RNA) where: Base-Base interactions energy: -193.902 where: short stacking energy: -106.797 Base-Backbone interact. energy: -0.569 local terms energy: -105.332815 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -291.995111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.995111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.030854 (E_RNA) where: Base-Base interactions energy: -198.660 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.055 local terms energy: -93.315634 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -26.310 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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -275.321023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.321023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.647652 (E_RNA) where: Base-Base interactions energy: -176.453 where: short stacking energy: -94.974 Base-Backbone interact. energy: -0.514 local terms energy: -98.680328 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -22.033 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: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -289.858694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.858694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.965229 (E_RNA) where: Base-Base interactions energy: -179.451 where: short stacking energy: -103.711 Base-Backbone interact. energy: -0.001 local terms energy: -110.513596 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -264.294331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.294331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.679342 (E_RNA) where: Base-Base interactions energy: -171.820 where: short stacking energy: -90.896 Base-Backbone interact. energy: 1.576 local terms energy: -94.435397 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -21.915 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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -280.701335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.701335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.781240 (E_RNA) where: Base-Base interactions energy: -181.804 where: short stacking energy: -108.027 Base-Backbone interact. energy: -1.543 local terms energy: -97.434619 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -31.346 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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -251.138241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.138241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.612566 (E_RNA) where: Base-Base interactions energy: -159.722 where: short stacking energy: -91.157 Base-Backbone interact. energy: -0.042 local terms energy: -91.848176 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -18.466 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: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -263.176660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.176660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.559225 (E_RNA) where: Base-Base interactions energy: -168.300 where: short stacking energy: -92.213 Base-Backbone interact. energy: 1.065 local terms energy: -96.324470 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -313.887786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.887786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.132257 (E_RNA) where: Base-Base interactions energy: -205.377 where: short stacking energy: -119.071 Base-Backbone interact. energy: -0.699 local terms energy: -108.056554 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -29.480 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: 44 Temperature: 0.950000 Total energy: -324.256957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.256957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.453600 (E_RNA) where: Base-Base interactions energy: -214.782 where: short stacking energy: -126.905 Base-Backbone interact. energy: -0.608 local terms energy: -109.063232 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -30.640 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: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -312.420026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.420026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.470079 (E_RNA) where: Base-Base interactions energy: -201.683 where: short stacking energy: -105.025 Base-Backbone interact. energy: -0.592 local terms energy: -110.194934 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -26.472 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: 44 Temperature: 1.050000 Total energy: -298.369151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.369151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.627196 (E_RNA) where: Base-Base interactions energy: -196.396 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.609 local terms energy: -101.621804 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -28.227 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -282.469998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.469998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.586672 (E_RNA) where: Base-Base interactions energy: -188.203 where: short stacking energy: -98.733 Base-Backbone interact. energy: -0.051 local terms energy: -94.333016 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -25.594 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: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -282.376074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.376074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.647890 (E_RNA) where: Base-Base interactions energy: -182.732 where: short stacking energy: -98.110 Base-Backbone interact. energy: -0.162 local terms energy: -99.754036 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -29.102 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: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -281.753289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.753289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.072977 (E_RNA) where: Base-Base interactions energy: -184.919 where: short stacking energy: -107.365 Base-Backbone interact. energy: 0.691 local terms energy: -97.845118 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -25.883 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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -254.254039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.254039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.070199 (E_RNA) where: Base-Base interactions energy: -162.986 where: short stacking energy: -89.834 Base-Backbone interact. energy: 1.541 local terms energy: -93.626080 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -24.206 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: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -257.960705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.960705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.471311 (E_RNA) where: Base-Base interactions energy: -168.778 where: short stacking energy: -94.350 Base-Backbone interact. energy: -0.290 local terms energy: -89.403182 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -237.130727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.130727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.511996 (E_RNA) where: Base-Base interactions energy: -158.720 where: short stacking energy: -81.986 Base-Backbone interact. energy: -0.658 local terms energy: -78.134327 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -318.819919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.819919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.911201 (E_RNA) where: Base-Base interactions energy: -215.202 where: short stacking energy: -128.221 Base-Backbone interact. energy: 0.411 local terms energy: -104.119792 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -11.846 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -316.513348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.513348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.772709 (E_RNA) where: Base-Base interactions energy: -203.606 where: short stacking energy: -118.610 Base-Backbone interact. energy: -0.388 local terms energy: -112.779038 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -312.964026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.964026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.382731 (E_RNA) where: Base-Base interactions energy: -202.041 where: short stacking energy: -117.369 Base-Backbone interact. energy: -0.009 local terms energy: -111.333067 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -304.589201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.589201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.848632 (E_RNA) where: Base-Base interactions energy: -196.722 where: short stacking energy: -115.122 Base-Backbone interact. energy: -0.688 local terms energy: -107.438479 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -26.636 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: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -287.498418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.498418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.622354 (E_RNA) where: Base-Base interactions energy: -192.666 where: short stacking energy: -111.026 Base-Backbone interact. energy: -1.552 local terms energy: -93.404571 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -278.655820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.655820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.846082 (E_RNA) where: Base-Base interactions energy: -181.708 where: short stacking energy: -95.704 Base-Backbone interact. energy: -1.517 local terms energy: -95.620529 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -24.637 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: 45 Temperature: 1.200000 Total energy: -281.179073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.179073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.368206 (E_RNA) where: Base-Base interactions energy: -177.706 where: short stacking energy: -105.780 Base-Backbone interact. energy: -0.079 local terms energy: -103.583125 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -262.675302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.675302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.292970 (E_RNA) where: Base-Base interactions energy: -179.668 where: short stacking energy: -102.898 Base-Backbone interact. energy: -0.937 local terms energy: -82.688148 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -7.038 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -260.837125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.837125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.320975 (E_RNA) where: Base-Base interactions energy: -172.289 where: short stacking energy: -92.174 Base-Backbone interact. energy: -1.273 local terms energy: -87.759490 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -231.049437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.049437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.184651 (E_RNA) where: Base-Base interactions energy: -147.541 where: short stacking energy: -74.645 Base-Backbone interact. energy: -0.715 local terms energy: -82.929052 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -331.579927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.579927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.642704 (E_RNA) where: Base-Base interactions energy: -213.018 where: short stacking energy: -127.532 Base-Backbone interact. energy: -1.034 local terms energy: -117.590579 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -33.839 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: 46 Temperature: 0.950000 Total energy: -321.390993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.390993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.668359 (E_RNA) where: Base-Base interactions energy: -205.962 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.387 local terms energy: -115.318727 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -325.574320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.574320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.612992 (E_RNA) where: Base-Base interactions energy: -212.694 where: short stacking energy: -119.799 Base-Backbone interact. energy: -0.132 local terms energy: -112.787375 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -33.472 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: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -295.611949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.611949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.817789 (E_RNA) where: Base-Base interactions energy: -190.960 where: short stacking energy: -105.308 Base-Backbone interact. energy: -0.651 local terms energy: -104.206751 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -304.216982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.216982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.555474 (E_RNA) where: Base-Base interactions energy: -200.706 where: short stacking energy: -111.234 Base-Backbone interact. energy: -1.008 local terms energy: -102.842087 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -281.880117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.880117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.043444 (E_RNA) where: Base-Base interactions energy: -193.807 where: short stacking energy: -109.290 Base-Backbone interact. energy: -0.826 local terms energy: -87.410187 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -280.719386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.719386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.726931 (E_RNA) where: Base-Base interactions energy: -176.601 where: short stacking energy: -99.739 Base-Backbone interact. energy: 0.733 local terms energy: -104.858671 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -23.996 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: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -272.284024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.284024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.380266 (E_RNA) where: Base-Base interactions energy: -174.590 where: short stacking energy: -86.660 Base-Backbone interact. energy: -0.091 local terms energy: -98.698635 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -27.335 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -262.503552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.503552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.674685 (E_RNA) where: Base-Base interactions energy: -169.553 where: short stacking energy: -88.745 Base-Backbone interact. energy: -0.978 local terms energy: -92.143650 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -251.853761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.853761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.001443 (E_RNA) where: Base-Base interactions energy: -162.538 where: short stacking energy: -87.170 Base-Backbone interact. energy: -0.096 local terms energy: -89.367424 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -326.192880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.192880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.474494 (E_RNA) where: Base-Base interactions energy: -211.969 where: short stacking energy: -123.856 Base-Backbone interact. energy: -0.954 local terms energy: -113.550887 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -316.947525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.947525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.120745 (E_RNA) where: Base-Base interactions energy: -207.731 where: short stacking energy: -124.247 Base-Backbone interact. energy: -1.502 local terms energy: -107.888489 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -307.796623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.796623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.060217 (E_RNA) where: Base-Base interactions energy: -209.320 where: short stacking energy: -115.323 Base-Backbone interact. energy: -0.897 local terms energy: -97.843836 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -25.110 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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -301.285006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.285006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.460478 (E_RNA) where: Base-Base interactions energy: -192.211 where: short stacking energy: -111.405 Base-Backbone interact. energy: -0.019 local terms energy: -109.230493 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -299.801783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.801783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.861839 (E_RNA) where: Base-Base interactions energy: -198.586 where: short stacking energy: -103.737 Base-Backbone interact. energy: -0.045 local terms energy: -101.231341 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -26.234 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: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -290.550474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.550474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.668450 (E_RNA) where: Base-Base interactions energy: -181.785 where: short stacking energy: -101.043 Base-Backbone interact. energy: -0.003 local terms energy: -108.880809 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -29.671 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: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -274.498071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.498071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.802455 (E_RNA) where: Base-Base interactions energy: -170.747 where: short stacking energy: -97.810 Base-Backbone interact. energy: -0.688 local terms energy: -103.367091 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -25.274 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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -275.084132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.084132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.407781 (E_RNA) where: Base-Base interactions energy: -186.693 where: short stacking energy: -85.886 Base-Backbone interact. energy: -3.488 local terms energy: -85.226643 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -26.086 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -248.334953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.334953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.587583 (E_RNA) where: Base-Base interactions energy: -165.714 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.685 local terms energy: -82.189206 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -3.815 tors. eta vs tors. theta energy: -20.822 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: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -244.429920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.429920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.507536 (E_RNA) where: Base-Base interactions energy: -165.180 where: short stacking energy: -91.669 Base-Backbone interact. energy: -1.313 local terms energy: -78.014615 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -318.272630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.272630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.818978 (E_RNA) where: Base-Base interactions energy: -215.407 where: short stacking energy: -116.345 Base-Backbone interact. energy: -0.656 local terms energy: -102.755817 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -314.040978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.040978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.900822 (E_RNA) where: Base-Base interactions energy: -200.112 where: short stacking energy: -106.378 Base-Backbone interact. energy: -0.572 local terms energy: -114.216371 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -28.050 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: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -300.740320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.740320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.087070 (E_RNA) where: Base-Base interactions energy: -192.533 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.997 local terms energy: -107.556947 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -300.844166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.844166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.860756 (E_RNA) where: Base-Base interactions energy: -202.009 where: short stacking energy: -106.869 Base-Backbone interact. energy: -1.541 local terms energy: -97.311011 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -281.320545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.320545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.727142 (E_RNA) where: Base-Base interactions energy: -187.255 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.010 local terms energy: -94.462007 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -24.918 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: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -283.633669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.633669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.954504 (E_RNA) where: Base-Base interactions energy: -188.313 where: short stacking energy: -105.645 Base-Backbone interact. energy: -1.008 local terms energy: -94.633706 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -270.369553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.369553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.460088 (E_RNA) where: Base-Base interactions energy: -177.558 where: short stacking energy: -96.238 Base-Backbone interact. energy: -0.193 local terms energy: -92.708747 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -279.220899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.220899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.411477 (E_RNA) where: Base-Base interactions energy: -183.035 where: short stacking energy: -106.565 Base-Backbone interact. energy: -0.016 local terms energy: -96.360610 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -254.052597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.052597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.814174 (E_RNA) where: Base-Base interactions energy: -162.439 where: short stacking energy: -89.833 Base-Backbone interact. energy: -0.026 local terms energy: -92.349079 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -26.890 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -255.348100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.348100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.580426 (E_RNA) where: Base-Base interactions energy: -168.984 where: short stacking energy: -95.788 Base-Backbone interact. energy: -1.217 local terms energy: -86.379278 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -21.757 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: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -323.466153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.466153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.490127 (E_RNA) where: Base-Base interactions energy: -205.302 where: short stacking energy: -116.213 Base-Backbone interact. energy: -0.675 local terms energy: -117.513546 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -32.233 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -312.224733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.224733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.520572 (E_RNA) where: Base-Base interactions energy: -203.042 where: short stacking energy: -117.663 Base-Backbone interact. energy: -0.125 local terms energy: -109.353375 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -304.754531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.754531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.943882 (E_RNA) where: Base-Base interactions energy: -200.929 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.307 local terms energy: -103.708197 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -296.709560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.709560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.350570 (E_RNA) where: Base-Base interactions energy: -191.700 where: short stacking energy: -98.133 Base-Backbone interact. energy: -0.700 local terms energy: -104.951206 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -296.515688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.515688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.819880 (E_RNA) where: Base-Base interactions energy: -198.827 where: short stacking energy: -114.313 Base-Backbone interact. energy: 0.330 local terms energy: -98.322619 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -290.143238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.143238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.466902 (E_RNA) where: Base-Base interactions energy: -184.894 where: short stacking energy: -103.377 Base-Backbone interact. energy: 2.614 local terms energy: -108.186335 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -25.149 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: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -265.789630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.789630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.818826 (E_RNA) where: Base-Base interactions energy: -182.830 where: short stacking energy: -93.659 Base-Backbone interact. energy: -0.120 local terms energy: -82.868695 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -263.521229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.521229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.914878 (E_RNA) where: Base-Base interactions energy: -171.638 where: short stacking energy: -98.680 Base-Backbone interact. energy: -0.002 local terms energy: -92.275226 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -274.713408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.713408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.970681 (E_RNA) where: Base-Base interactions energy: -176.896 where: short stacking energy: -95.500 Base-Backbone interact. energy: -0.077 local terms energy: -97.997471 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -254.184184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.184184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.491640 (E_RNA) where: Base-Base interactions energy: -175.857 where: short stacking energy: -97.953 Base-Backbone interact. energy: -0.913 local terms energy: -77.721094 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -320.832286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.832286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.127338 (E_RNA) where: Base-Base interactions energy: -206.987 where: short stacking energy: -120.443 Base-Backbone interact. energy: -0.528 local terms energy: -113.612148 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -32.440 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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -310.715594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.715594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.773138 (E_RNA) where: Base-Base interactions energy: -200.846 where: short stacking energy: -115.214 Base-Backbone interact. energy: -0.014 local terms energy: -109.913260 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -302.869833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.869833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.999441 (E_RNA) where: Base-Base interactions energy: -199.889 where: short stacking energy: -113.385 Base-Backbone interact. energy: -0.317 local terms energy: -102.793606 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -297.375516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.375516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.453666 (E_RNA) where: Base-Base interactions energy: -194.756 where: short stacking energy: -104.020 Base-Backbone interact. energy: -0.930 local terms energy: -101.767977 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -274.415508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.415508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.684186 (E_RNA) where: Base-Base interactions energy: -184.072 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.316 local terms energy: -90.296392 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -26.664 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: 50 Temperature: 1.150000 Total energy: -286.985773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.985773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.029117 (E_RNA) where: Base-Base interactions energy: -187.955 where: short stacking energy: -103.714 Base-Backbone interact. energy: 0.262 local terms energy: -99.335349 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -259.996137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.996137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.095540 (E_RNA) where: Base-Base interactions energy: -174.148 where: short stacking energy: -88.539 Base-Backbone interact. energy: -0.718 local terms energy: -85.229208 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -22.957 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: 50 Temperature: 1.250000 Total energy: -267.669664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.669664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.929523 (E_RNA) where: Base-Base interactions energy: -183.583 where: short stacking energy: -97.639 Base-Backbone interact. energy: -1.054 local terms energy: -83.291939 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -265.563153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.563153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.693322 (E_RNA) where: Base-Base interactions energy: -168.773 where: short stacking energy: -88.733 Base-Backbone interact. energy: -1.042 local terms energy: -95.878619 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -266.589921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.589921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.985992 (E_RNA) where: Base-Base interactions energy: -171.528 where: short stacking energy: -90.817 Base-Backbone interact. energy: -0.869 local terms energy: -94.589344 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -318.815543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.815543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.950735 (E_RNA) where: Base-Base interactions energy: -211.085 where: short stacking energy: -122.105 Base-Backbone interact. energy: -1.305 local terms energy: -106.560483 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -25.904 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -306.767258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.767258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.929733 (E_RNA) where: Base-Base interactions energy: -195.111 where: short stacking energy: -109.335 Base-Backbone interact. energy: -1.427 local terms energy: -110.391990 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -27.930 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: 51 Temperature: 1.000000 Total energy: -312.136131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.136131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.388543 (E_RNA) where: Base-Base interactions energy: -206.985 where: short stacking energy: -118.962 Base-Backbone interact. energy: -0.531 local terms energy: -104.873325 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -301.210250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.210250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.403800 (E_RNA) where: Base-Base interactions energy: -194.199 where: short stacking energy: -116.608 Base-Backbone interact. energy: -0.155 local terms energy: -107.049184 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -26.067 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: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -289.514595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.514595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.994300 (E_RNA) where: Base-Base interactions energy: -189.612 where: short stacking energy: -109.254 Base-Backbone interact. energy: -0.307 local terms energy: -100.075173 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -25.942 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: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -279.349555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.349555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.008500 (E_RNA) where: Base-Base interactions energy: -176.713 where: short stacking energy: -96.869 Base-Backbone interact. energy: -1.704 local terms energy: -101.591512 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -272.793754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.793754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.279231 (E_RNA) where: Base-Base interactions energy: -179.698 where: short stacking energy: -96.145 Base-Backbone interact. energy: -0.421 local terms energy: -93.159998 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -258.880566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.880566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.115508 (E_RNA) where: Base-Base interactions energy: -172.795 where: short stacking energy: -91.712 Base-Backbone interact. energy: -0.774 local terms energy: -85.546984 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -253.692044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.692044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.818046 (E_RNA) where: Base-Base interactions energy: -170.341 where: short stacking energy: -89.190 Base-Backbone interact. energy: 0.882 local terms energy: -84.359270 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -20.033 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: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -246.092218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.092218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.180635 (E_RNA) where: Base-Base interactions energy: -161.659 where: short stacking energy: -76.680 Base-Backbone interact. energy: -1.484 local terms energy: -83.037371 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -313.648858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.648858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.716567 (E_RNA) where: Base-Base interactions energy: -200.811 where: short stacking energy: -115.655 Base-Backbone interact. energy: -0.622 local terms energy: -112.283224 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -314.529250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.529250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.641555 (E_RNA) where: Base-Base interactions energy: -208.250 where: short stacking energy: -116.221 Base-Backbone interact. energy: -0.022 local terms energy: -106.370116 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -28.777 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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -298.533430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.533430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.741068 (E_RNA) where: Base-Base interactions energy: -194.764 where: short stacking energy: -108.360 Base-Backbone interact. energy: -0.034 local terms energy: -103.942423 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -289.539136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.539136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.851180 (E_RNA) where: Base-Base interactions energy: -192.438 where: short stacking energy: -111.526 Base-Backbone interact. energy: -0.133 local terms energy: -97.280497 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -26.205 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: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -287.099395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.099395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.204419 (E_RNA) where: Base-Base interactions energy: -180.037 where: short stacking energy: -99.233 Base-Backbone interact. energy: -1.521 local terms energy: -105.647055 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -279.590624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.590624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.645276 (E_RNA) where: Base-Base interactions energy: -183.255 where: short stacking energy: -100.211 Base-Backbone interact. energy: 0.046 local terms energy: -96.435892 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -268.800569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.800569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.548568 (E_RNA) where: Base-Base interactions energy: -168.118 where: short stacking energy: -94.576 Base-Backbone interact. energy: -0.450 local terms energy: -100.981245 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -266.678443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.678443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.744100 (E_RNA) where: Base-Base interactions energy: -167.811 where: short stacking energy: -88.537 Base-Backbone interact. energy: -0.837 local terms energy: -98.096055 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -265.184718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.184718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.342318 (E_RNA) where: Base-Base interactions energy: -177.798 where: short stacking energy: -88.398 Base-Backbone interact. energy: -0.250 local terms energy: -87.293888 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -16.382 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: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -246.431155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.431155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.051776 (E_RNA) where: Base-Base interactions energy: -152.715 where: short stacking energy: -76.108 Base-Backbone interact. energy: -0.063 local terms energy: -95.273547 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -325.895058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.895058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.059142 (E_RNA) where: Base-Base interactions energy: -207.977 where: short stacking energy: -124.060 Base-Backbone interact. energy: -0.093 local terms energy: -117.989255 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -32.617 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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -311.625726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.625726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.744216 (E_RNA) where: Base-Base interactions energy: -202.112 where: short stacking energy: -105.970 Base-Backbone interact. energy: -0.968 local terms energy: -108.664114 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -306.123370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.123370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.159644 (E_RNA) where: Base-Base interactions energy: -200.884 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.125 local terms energy: -105.150090 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -302.828949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.828949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.996006 (E_RNA) where: Base-Base interactions energy: -201.962 where: short stacking energy: -108.914 Base-Backbone interact. energy: -1.147 local terms energy: -99.887541 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -23.102 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: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -288.964430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.964430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.143648 (E_RNA) where: Base-Base interactions energy: -179.504 where: short stacking energy: -100.868 Base-Backbone interact. energy: -1.156 local terms energy: -108.483574 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -286.402497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.402497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.585509 (E_RNA) where: Base-Base interactions energy: -188.253 where: short stacking energy: -100.557 Base-Backbone interact. energy: 0.853 local terms energy: -99.185234 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -283.542433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.542433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.449795 (E_RNA) where: Base-Base interactions energy: -189.709 where: short stacking energy: -103.960 Base-Backbone interact. energy: -0.602 local terms energy: -94.139066 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -268.359521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.359521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.000340 (E_RNA) where: Base-Base interactions energy: -173.554 where: short stacking energy: -94.878 Base-Backbone interact. energy: -0.256 local terms energy: -95.189682 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -268.044962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.044962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.912590 (E_RNA) where: Base-Base interactions energy: -172.431 where: short stacking energy: -95.739 Base-Backbone interact. energy: -0.674 local terms energy: -95.808282 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -26.335 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: 53 Temperature: 1.350000 Total energy: -254.534489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.534489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.842244 (E_RNA) where: Base-Base interactions energy: -164.284 where: short stacking energy: -89.163 Base-Backbone interact. energy: -0.420 local terms energy: -90.138191 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -22.553 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: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -324.074846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.074846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.312603 (E_RNA) where: Base-Base interactions energy: -208.283 where: short stacking energy: -113.550 Base-Backbone interact. energy: -0.001 local terms energy: -116.028534 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -31.746 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -317.381232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.381232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.592236 (E_RNA) where: Base-Base interactions energy: -203.032 where: short stacking energy: -112.022 Base-Backbone interact. energy: -0.949 local terms energy: -113.611434 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -28.806 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: 54 Temperature: 1.000000 Total energy: -303.376437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.376437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.524689 (E_RNA) where: Base-Base interactions energy: -196.345 where: short stacking energy: -110.514 Base-Backbone interact. energy: -0.195 local terms energy: -106.985254 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -297.301559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.301559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.391824 (E_RNA) where: Base-Base interactions energy: -192.058 where: short stacking energy: -106.266 Base-Backbone interact. energy: -1.132 local terms energy: -104.202136 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -293.282057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.282057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.982693 (E_RNA) where: Base-Base interactions energy: -196.502 where: short stacking energy: -96.727 Base-Backbone interact. energy: -0.354 local terms energy: -97.126772 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -286.000840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.000840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.207450 (E_RNA) where: Base-Base interactions energy: -183.095 where: short stacking energy: -99.712 Base-Backbone interact. energy: -0.635 local terms energy: -102.477599 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -30.374 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: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -273.949343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.949343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.298945 (E_RNA) where: Base-Base interactions energy: -174.738 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.007 local terms energy: -99.553551 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -21.753 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: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -261.586170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.586170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.968046 (E_RNA) where: Base-Base interactions energy: -169.192 where: short stacking energy: -91.306 Base-Backbone interact. energy: -0.045 local terms energy: -92.730378 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -268.809251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.809251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.124087 (E_RNA) where: Base-Base interactions energy: -165.056 where: short stacking energy: -93.812 Base-Backbone interact. energy: -0.494 local terms energy: -103.574356 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -254.107745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.107745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.296882 (E_RNA) where: Base-Base interactions energy: -164.307 where: short stacking energy: -86.114 Base-Backbone interact. energy: -0.318 local terms energy: -89.671565 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -320.310303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.310303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.414210 (E_RNA) where: Base-Base interactions energy: -204.387 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.066 local terms energy: -115.960616 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -32.465 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -317.711146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.711146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.833293 (E_RNA) where: Base-Base interactions energy: -205.399 where: short stacking energy: -119.691 Base-Backbone interact. energy: -0.047 local terms energy: -112.387357 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -29.778 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: 55 Temperature: 1.000000 Total energy: -306.377404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.377404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.589130 (E_RNA) where: Base-Base interactions energy: -202.172 where: short stacking energy: -112.166 Base-Backbone interact. energy: -1.034 local terms energy: -103.382241 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -304.458373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.458373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.618496 (E_RNA) where: Base-Base interactions energy: -206.596 where: short stacking energy: -114.749 Base-Backbone interact. energy: -0.324 local terms energy: -97.699005 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -284.164631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.164631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.169379 (E_RNA) where: Base-Base interactions energy: -185.006 where: short stacking energy: -103.087 Base-Backbone interact. energy: -0.350 local terms energy: -98.812809 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -285.603219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.603219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.829116 (E_RNA) where: Base-Base interactions energy: -190.141 where: short stacking energy: -106.647 Base-Backbone interact. energy: -0.509 local terms energy: -95.179147 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -277.016853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.016853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.233787 (E_RNA) where: Base-Base interactions energy: -176.202 where: short stacking energy: -93.104 Base-Backbone interact. energy: -0.539 local terms energy: -100.492934 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -278.809373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.809373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.133215 (E_RNA) where: Base-Base interactions energy: -173.077 where: short stacking energy: -93.700 Base-Backbone interact. energy: -0.513 local terms energy: -105.543078 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -24.716 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: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -253.672459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.672459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.820423 (E_RNA) where: Base-Base interactions energy: -160.205 where: short stacking energy: -78.591 Base-Backbone interact. energy: -0.295 local terms energy: -93.320450 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -11.501 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -245.355990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.355990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.955631 (E_RNA) where: Base-Base interactions energy: -158.396 where: short stacking energy: -91.083 Base-Backbone interact. energy: -0.231 local terms energy: -87.329251 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -22.568 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: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -329.857372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.857372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.910843 (E_RNA) where: Base-Base interactions energy: -214.978 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.745 local terms energy: -114.188122 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -326.083662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.083662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.152492 (E_RNA) where: Base-Base interactions energy: -207.526 where: short stacking energy: -118.481 Base-Backbone interact. energy: -0.263 local terms energy: -118.364353 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -299.829791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.829791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.990462 (E_RNA) where: Base-Base interactions energy: -198.019 where: short stacking energy: -112.962 Base-Backbone interact. energy: -0.002 local terms energy: -101.969254 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -293.454160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.454160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.801787 (E_RNA) where: Base-Base interactions energy: -185.089 where: short stacking energy: -97.696 Base-Backbone interact. energy: -1.536 local terms energy: -107.176513 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -291.000973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.000973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.170202 (E_RNA) where: Base-Base interactions energy: -192.375 where: short stacking energy: -104.462 Base-Backbone interact. energy: -2.157 local terms energy: -96.637996 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -28.006 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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -276.686436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.686436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.915111 (E_RNA) where: Base-Base interactions energy: -178.083 where: short stacking energy: -98.019 Base-Backbone interact. energy: 1.943 local terms energy: -101.774410 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -266.189789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.189789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.135923 (E_RNA) where: Base-Base interactions energy: -168.668 where: short stacking energy: -89.599 Base-Backbone interact. energy: -0.849 local terms energy: -97.619322 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -27.145 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -265.378841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.378841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.506712 (E_RNA) where: Base-Base interactions energy: -170.304 where: short stacking energy: -85.778 Base-Backbone interact. energy: 0.882 local terms energy: -96.084821 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -25.342 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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -246.624407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.624407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.221389 (E_RNA) where: Base-Base interactions energy: -167.125 where: short stacking energy: -80.962 Base-Backbone interact. energy: -0.354 local terms energy: -79.742180 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -21.345 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: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -243.944143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.944143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.839899 (E_RNA) where: Base-Base interactions energy: -156.173 where: short stacking energy: -89.213 Base-Backbone interact. energy: -0.038 local terms energy: -88.628238 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -322.687128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.687128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.840510 (E_RNA) where: Base-Base interactions energy: -211.169 where: short stacking energy: -122.692 Base-Backbone interact. energy: -0.132 local terms energy: -111.538732 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -32.516 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: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -315.874693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.874693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.874693 (E_RNA) where: Base-Base interactions energy: -203.400 where: short stacking energy: -122.277 Base-Backbone interact. energy: -0.388 local terms energy: -112.086586 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -313.382113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.382113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.479057 (E_RNA) where: Base-Base interactions energy: -212.567 where: short stacking energy: -119.874 Base-Backbone interact. energy: 0.139 local terms energy: -101.050970 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -303.501789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.501789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.524454 (E_RNA) where: Base-Base interactions energy: -196.854 where: short stacking energy: -108.860 Base-Backbone interact. energy: -0.256 local terms energy: -106.414857 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -28.078 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -285.398724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.398724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.452938 (E_RNA) where: Base-Base interactions energy: -182.423 where: short stacking energy: -97.987 Base-Backbone interact. energy: -0.100 local terms energy: -102.930555 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -20.926 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: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -277.813221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.813221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.175778 (E_RNA) where: Base-Base interactions energy: -182.377 where: short stacking energy: -90.801 Base-Backbone interact. energy: -0.411 local terms energy: -95.387617 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -266.712125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.712125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.287227 (E_RNA) where: Base-Base interactions energy: -172.183 where: short stacking energy: -99.418 Base-Backbone interact. energy: 0.940 local terms energy: -96.044220 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -28.538 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: 57 Temperature: 1.250000 Total energy: -265.943316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.943316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.089184 (E_RNA) where: Base-Base interactions energy: -184.007 where: short stacking energy: -91.325 Base-Backbone interact. energy: -0.586 local terms energy: -81.496073 where: bonds (distance) C4'-P energy: -5.771 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -24.861 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: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -254.055245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.055245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.478284 (E_RNA) where: Base-Base interactions energy: -160.158 where: short stacking energy: -85.139 Base-Backbone interact. energy: -0.214 local terms energy: -94.106520 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -252.149845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.149845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.626336 (E_RNA) where: Base-Base interactions energy: -170.974 where: short stacking energy: -96.023 Base-Backbone interact. energy: -0.095 local terms energy: -81.557244 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -21.895 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: 58 Temperature: 0.900000 Total energy: -323.025646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.025646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.260501 (E_RNA) where: Base-Base interactions energy: -206.643 where: short stacking energy: -120.109 Base-Backbone interact. energy: -1.059 local terms energy: -115.558505 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -32.041 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -314.387537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.387537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.544588 (E_RNA) where: Base-Base interactions energy: -203.946 where: short stacking energy: -117.044 Base-Backbone interact. energy: -2.172 local terms energy: -108.426230 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -305.600742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.600742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.879269 (E_RNA) where: Base-Base interactions energy: -199.881 where: short stacking energy: -115.873 Base-Backbone interact. energy: -0.032 local terms energy: -105.966303 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -28.299 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -304.984163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.984163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.013060 (E_RNA) where: Base-Base interactions energy: -198.294 where: short stacking energy: -107.737 Base-Backbone interact. energy: -0.584 local terms energy: -106.134875 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -296.243233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.243233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.464130 (E_RNA) where: Base-Base interactions energy: -191.438 where: short stacking energy: -102.362 Base-Backbone interact. energy: 0.193 local terms energy: -105.219203 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -28.354 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: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -265.529854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.529854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.561331 (E_RNA) where: Base-Base interactions energy: -171.187 where: short stacking energy: -82.571 Base-Backbone interact. energy: -0.650 local terms energy: -93.724179 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -270.781319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.781319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.197315 (E_RNA) where: Base-Base interactions energy: -169.922 where: short stacking energy: -97.361 Base-Backbone interact. energy: -1.212 local terms energy: -100.063648 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -20.880 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: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -272.640968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.640968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.296104 (E_RNA) where: Base-Base interactions energy: -179.845 where: short stacking energy: -100.397 Base-Backbone interact. energy: -1.304 local terms energy: -94.146532 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -257.683740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.683740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.809031 (E_RNA) where: Base-Base interactions energy: -165.594 where: short stacking energy: -88.317 Base-Backbone interact. energy: -0.503 local terms energy: -91.711823 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -252.448811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.448811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.779329 (E_RNA) where: Base-Base interactions energy: -160.783 where: short stacking energy: -83.914 Base-Backbone interact. energy: -0.623 local terms energy: -91.374017 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -21.571 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: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -323.962397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.962397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.229243 (E_RNA) where: Base-Base interactions energy: -205.926 where: short stacking energy: -107.502 Base-Backbone interact. energy: -0.189 local terms energy: -118.113985 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -30.084 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: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -319.458378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.458378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.504186 (E_RNA) where: Base-Base interactions energy: -211.073 where: short stacking energy: -116.438 Base-Backbone interact. energy: -0.636 local terms energy: -107.795260 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -306.721995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.721995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.796574 (E_RNA) where: Base-Base interactions energy: -199.893 where: short stacking energy: -110.255 Base-Backbone interact. energy: -0.345 local terms energy: -106.558834 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -31.616 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: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -285.877222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.877222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.026695 (E_RNA) where: Base-Base interactions energy: -187.414 where: short stacking energy: -100.479 Base-Backbone interact. energy: -0.684 local terms energy: -97.928661 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -286.338425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.338425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.397442 (E_RNA) where: Base-Base interactions energy: -191.538 where: short stacking energy: -106.061 Base-Backbone interact. energy: -0.028 local terms energy: -94.831440 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -27.045 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: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -277.792863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.792863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.964666 (E_RNA) where: Base-Base interactions energy: -180.512 where: short stacking energy: -97.029 Base-Backbone interact. energy: -0.157 local terms energy: -97.295693 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -25.849 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: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -257.553109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.553109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.671749 (E_RNA) where: Base-Base interactions energy: -165.366 where: short stacking energy: -87.505 Base-Backbone interact. energy: -1.105 local terms energy: -91.199856 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -269.969583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.969583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.312142 (E_RNA) where: Base-Base interactions energy: -168.608 where: short stacking energy: -92.174 Base-Backbone interact. energy: -0.012 local terms energy: -101.692506 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -266.748020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.748020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.139565 (E_RNA) where: Base-Base interactions energy: -174.078 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.251 local terms energy: -92.809757 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -24.302 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: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -262.553687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.553687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.004695 (E_RNA) where: Base-Base interactions energy: -179.274 where: short stacking energy: -104.010 Base-Backbone interact. energy: 0.289 local terms energy: -84.019604 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -328.157149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.157149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.373489 (E_RNA) where: Base-Base interactions energy: -213.878 where: short stacking energy: -118.771 Base-Backbone interact. energy: -1.469 local terms energy: -113.026700 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -309.853358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.853358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.853358 (E_RNA) where: Base-Base interactions energy: -202.044 where: short stacking energy: -117.964 Base-Backbone interact. energy: 1.303 local terms energy: -109.112807 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -292.302667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.302667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.379701 (E_RNA) where: Base-Base interactions energy: -191.577 where: short stacking energy: -107.613 Base-Backbone interact. energy: -0.550 local terms energy: -100.252827 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -293.556930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.556930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.560057 (E_RNA) where: Base-Base interactions energy: -187.368 where: short stacking energy: -101.829 Base-Backbone interact. energy: -0.252 local terms energy: -105.939795 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -291.334496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.334496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.624691 (E_RNA) where: Base-Base interactions energy: -191.112 where: short stacking energy: -101.505 Base-Backbone interact. energy: -0.579 local terms energy: -100.933833 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -274.093434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.093434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.744223 (E_RNA) where: Base-Base interactions energy: -176.416 where: short stacking energy: -95.374 Base-Backbone interact. energy: -1.391 local terms energy: -96.937321 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -28.185 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -266.541791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.541791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.603368 (E_RNA) where: Base-Base interactions energy: -170.109 where: short stacking energy: -86.979 Base-Backbone interact. energy: -0.171 local terms energy: -96.323242 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -21.449 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: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -265.419217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.419217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.896553 (E_RNA) where: Base-Base interactions energy: -176.845 where: short stacking energy: -91.777 Base-Backbone interact. energy: -1.144 local terms energy: -87.908420 where: bonds (distance) C4'-P energy: -7.339 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -25.329 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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -252.922307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.922307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.701916 (E_RNA) where: Base-Base interactions energy: -163.390 where: short stacking energy: -94.598 Base-Backbone interact. energy: -0.296 local terms energy: -90.016179 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -25.866 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: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -248.213728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.213728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.624288 (E_RNA) where: Base-Base interactions energy: -159.502 where: short stacking energy: -84.463 Base-Backbone interact. energy: -0.194 local terms energy: -88.929201 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -19.677 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: 61 Temperature: 0.900000 Total energy: -327.094988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.094988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.310840 (E_RNA) where: Base-Base interactions energy: -214.031 where: short stacking energy: -121.072 Base-Backbone interact. energy: -0.800 local terms energy: -112.479539 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -29.521 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -306.372672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.372672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.710176 (E_RNA) where: Base-Base interactions energy: -193.903 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.052 local terms energy: -112.755475 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -28.264 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: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -322.011712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.011712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.089265 (E_RNA) where: Base-Base interactions energy: -207.759 where: short stacking energy: -124.711 Base-Backbone interact. energy: -0.653 local terms energy: -113.677103 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -32.885 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: 61 Temperature: 1.050000 Total energy: -299.722793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.722793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.115415 (E_RNA) where: Base-Base interactions energy: -196.325 where: short stacking energy: -112.519 Base-Backbone interact. energy: -0.852 local terms energy: -102.937737 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -26.712 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: 61 Temperature: 1.100000 Total energy: -282.380580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.380580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.414360 (E_RNA) where: Base-Base interactions energy: -179.194 where: short stacking energy: -99.507 Base-Backbone interact. energy: -1.029 local terms energy: -102.191825 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -26.945 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -272.950271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.950271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.249901 (E_RNA) where: Base-Base interactions energy: -177.892 where: short stacking energy: -92.209 Base-Backbone interact. energy: -0.488 local terms energy: -94.869262 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -21.797 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: 61 Temperature: 1.200000 Total energy: -267.919450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.919450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.018359 (E_RNA) where: Base-Base interactions energy: -181.691 where: short stacking energy: -93.997 Base-Backbone interact. energy: -0.681 local terms energy: -85.646055 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -17.741 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: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -279.462582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.462582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.629168 (E_RNA) where: Base-Base interactions energy: -185.208 where: short stacking energy: -102.038 Base-Backbone interact. energy: -0.193 local terms energy: -94.227759 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -253.787816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.787816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.045896 (E_RNA) where: Base-Base interactions energy: -161.731 where: short stacking energy: -84.978 Base-Backbone interact. energy: -0.512 local terms energy: -91.802800 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -250.412097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.412097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.978532 (E_RNA) where: Base-Base interactions energy: -157.189 where: short stacking energy: -82.340 Base-Backbone interact. energy: -0.638 local terms energy: -93.152042 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -326.430380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.430380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.681300 (E_RNA) where: Base-Base interactions energy: -212.058 where: short stacking energy: -127.276 Base-Backbone interact. energy: -1.271 local terms energy: -113.352302 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -315.424386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.424386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.599638 (E_RNA) where: Base-Base interactions energy: -198.376 where: short stacking energy: -107.286 Base-Backbone interact. energy: -0.313 local terms energy: -116.910106 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -29.196 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: 62 Temperature: 1.000000 Total energy: -314.453128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.453128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.504532 (E_RNA) where: Base-Base interactions energy: -202.105 where: short stacking energy: -115.909 Base-Backbone interact. energy: -0.282 local terms energy: -112.117269 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -302.557709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.557709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.652955 (E_RNA) where: Base-Base interactions energy: -200.493 where: short stacking energy: -111.257 Base-Backbone interact. energy: -0.627 local terms energy: -101.532030 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -296.754767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.754767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.838684 (E_RNA) where: Base-Base interactions energy: -189.861 where: short stacking energy: -102.025 Base-Backbone interact. energy: -0.232 local terms energy: -106.745236 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -277.626667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.626667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.069186 (E_RNA) where: Base-Base interactions energy: -180.351 where: short stacking energy: -103.558 Base-Backbone interact. energy: -0.418 local terms energy: -97.300768 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -268.230728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.230728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.407649 (E_RNA) where: Base-Base interactions energy: -178.066 where: short stacking energy: -96.848 Base-Backbone interact. energy: -0.621 local terms energy: -89.720592 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -260.349238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.349238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.626377 (E_RNA) where: Base-Base interactions energy: -162.762 where: short stacking energy: -90.679 Base-Backbone interact. energy: -0.203 local terms energy: -97.661446 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -22.173 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: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -271.189718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.189718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.432110 (E_RNA) where: Base-Base interactions energy: -183.520 where: short stacking energy: -100.970 Base-Backbone interact. energy: 0.345 local terms energy: -88.257138 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -27.509 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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -245.008104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.008104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.252792 (E_RNA) where: Base-Base interactions energy: -162.528 where: short stacking energy: -85.914 Base-Backbone interact. energy: 0.075 local terms energy: -82.800148 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -329.300415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.300415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.300415 (E_RNA) where: Base-Base interactions energy: -213.612 where: short stacking energy: -124.598 Base-Backbone interact. energy: 1.390 local terms energy: -117.078400 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -32.882 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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -317.127147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.127147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.199913 (E_RNA) where: Base-Base interactions energy: -208.261 where: short stacking energy: -114.596 Base-Backbone interact. energy: -0.612 local terms energy: -108.326644 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -27.394 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: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -305.503454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.503454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.648780 (E_RNA) where: Base-Base interactions energy: -191.362 where: short stacking energy: -110.542 Base-Backbone interact. energy: -0.108 local terms energy: -114.178979 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -293.206821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.206821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.298398 (E_RNA) where: Base-Base interactions energy: -188.588 where: short stacking energy: -102.715 Base-Backbone interact. energy: -0.275 local terms energy: -104.435975 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -285.074300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.074300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.074300 (E_RNA) where: Base-Base interactions energy: -197.529 where: short stacking energy: -100.536 Base-Backbone interact. energy: -0.035 local terms energy: -87.510065 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -278.365117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.365117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.556467 (E_RNA) where: Base-Base interactions energy: -180.270 where: short stacking energy: -99.759 Base-Backbone interact. energy: -0.032 local terms energy: -98.254740 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -280.982837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.982837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.339391 (E_RNA) where: Base-Base interactions energy: -181.090 where: short stacking energy: -99.869 Base-Backbone interact. energy: -0.922 local terms energy: -99.327033 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -25.835 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: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -265.068552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.068552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.153367 (E_RNA) where: Base-Base interactions energy: -179.854 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.308 local terms energy: -84.991598 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -25.176 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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -263.892918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.892918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.956881 (E_RNA) where: Base-Base interactions energy: -165.353 where: short stacking energy: -78.415 Base-Backbone interact. energy: -0.512 local terms energy: -98.091242 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -236.192147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.192147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.025548 (E_RNA) where: Base-Base interactions energy: -162.235 where: short stacking energy: -81.609 Base-Backbone interact. energy: -0.474 local terms energy: -74.316867 where: bonds (distance) C4'-P energy: -1.699 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -18.878 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: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -321.856167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.856167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.955210 (E_RNA) where: Base-Base interactions energy: -206.591 where: short stacking energy: -118.302 Base-Backbone interact. energy: -0.495 local terms energy: -114.870070 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -25.838 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -303.705658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.705658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.125500 (E_RNA) where: Base-Base interactions energy: -203.711 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.556 local terms energy: -100.858387 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -304.480143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.480143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.543426 (E_RNA) where: Base-Base interactions energy: -199.905 where: short stacking energy: -106.445 Base-Backbone interact. energy: -0.444 local terms energy: -104.194272 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -301.382985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.382985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.803557 (E_RNA) where: Base-Base interactions energy: -190.159 where: short stacking energy: -112.158 Base-Backbone interact. energy: 0.304 local terms energy: -111.948960 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -31.573 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: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -292.303894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.303894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.808591 (E_RNA) where: Base-Base interactions energy: -194.379 where: short stacking energy: -107.600 Base-Backbone interact. energy: 0.085 local terms energy: -98.515233 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -26.212 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: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -291.350569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.350569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.598210 (E_RNA) where: Base-Base interactions energy: -189.508 where: short stacking energy: -95.182 Base-Backbone interact. energy: -0.314 local terms energy: -101.775724 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -26.333 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: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -273.328250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.328250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.443496 (E_RNA) where: Base-Base interactions energy: -177.962 where: short stacking energy: -102.523 Base-Backbone interact. energy: -0.682 local terms energy: -94.799968 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -23.381 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: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -292.211533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.211533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.243265 (E_RNA) where: Base-Base interactions energy: -186.262 where: short stacking energy: -100.163 Base-Backbone interact. energy: -0.258 local terms energy: -105.723180 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -261.387976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.387976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.713045 (E_RNA) where: Base-Base interactions energy: -169.595 where: short stacking energy: -84.279 Base-Backbone interact. energy: -1.031 local terms energy: -91.086259 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -257.115006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.115006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.456165 (E_RNA) where: Base-Base interactions energy: -168.554 where: short stacking energy: -96.651 Base-Backbone interact. energy: 0.120 local terms energy: -89.022318 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -21.612 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: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -325.850298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.850298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.859049 (E_RNA) where: Base-Base interactions energy: -219.190 where: short stacking energy: -113.036 Base-Backbone interact. energy: -0.037 local terms energy: -106.631934 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -313.181202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.181202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.211019 (E_RNA) where: Base-Base interactions energy: -206.675 where: short stacking energy: -121.170 Base-Backbone interact. energy: -1.088 local terms energy: -105.448390 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -308.806858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.806858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.834463 (E_RNA) where: Base-Base interactions energy: -203.223 where: short stacking energy: -106.874 Base-Backbone interact. energy: 0.296 local terms energy: -105.907449 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -299.002026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.002026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.804824 (E_RNA) where: Base-Base interactions energy: -191.688 where: short stacking energy: -106.712 Base-Backbone interact. energy: -0.004 local terms energy: -108.113123 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -278.802949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.802949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.991188 (E_RNA) where: Base-Base interactions energy: -191.890 where: short stacking energy: -97.676 Base-Backbone interact. energy: -0.722 local terms energy: -86.379144 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -283.977759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.977759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.980479 (E_RNA) where: Base-Base interactions energy: -180.155 where: short stacking energy: -106.932 Base-Backbone interact. energy: -0.846 local terms energy: -102.979520 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -290.503468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.503468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.737037 (E_RNA) where: Base-Base interactions energy: -189.849 where: short stacking energy: -98.407 Base-Backbone interact. energy: -0.340 local terms energy: -100.547511 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -27.339 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: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -268.950136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.950136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.148225 (E_RNA) where: Base-Base interactions energy: -177.009 where: short stacking energy: -92.924 Base-Backbone interact. energy: -0.120 local terms energy: -93.019061 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -27.132 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: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -274.050567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.050567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.219831 (E_RNA) where: Base-Base interactions energy: -174.300 where: short stacking energy: -86.404 Base-Backbone interact. energy: -0.527 local terms energy: -99.392477 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -261.129186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.129186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.302022 (E_RNA) where: Base-Base interactions energy: -169.911 where: short stacking energy: -94.233 Base-Backbone interact. energy: -0.554 local terms energy: -90.837159 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -330.090999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.090999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.172289 (E_RNA) where: Base-Base interactions energy: -221.095 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.621 local terms energy: -108.455737 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -29.917 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -318.661906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.661906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.907097 (E_RNA) where: Base-Base interactions energy: -206.261 where: short stacking energy: -115.977 Base-Backbone interact. energy: -2.288 local terms energy: -110.358633 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -296.551549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.551549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.791783 (E_RNA) where: Base-Base interactions energy: -188.896 where: short stacking energy: -99.523 Base-Backbone interact. energy: -1.805 local terms energy: -106.090583 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -27.150 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -292.925354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.925354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.966656 (E_RNA) where: Base-Base interactions energy: -195.390 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.483 local terms energy: -97.093767 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -25.777 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -285.498111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.498111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.075701 (E_RNA) where: Base-Base interactions energy: -183.915 where: short stacking energy: -105.018 Base-Backbone interact. energy: -0.152 local terms energy: -102.008784 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -283.131155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.131155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.267767 (E_RNA) where: Base-Base interactions energy: -189.802 where: short stacking energy: -97.563 Base-Backbone interact. energy: -1.163 local terms energy: -92.302384 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -23.146 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: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -279.362646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.362646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.435385 (E_RNA) where: Base-Base interactions energy: -177.744 where: short stacking energy: -94.913 Base-Backbone interact. energy: -0.116 local terms energy: -101.575103 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -260.697416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.697416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.748577 (E_RNA) where: Base-Base interactions energy: -167.646 where: short stacking energy: -83.309 Base-Backbone interact. energy: -1.156 local terms energy: -91.946903 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -258.841318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.841318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.060947 (E_RNA) where: Base-Base interactions energy: -173.258 where: short stacking energy: -90.906 Base-Backbone interact. energy: -0.294 local terms energy: -85.508634 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: -21.630 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: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -246.573896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.573896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.827455 (E_RNA) where: Base-Base interactions energy: -157.907 where: short stacking energy: -92.462 Base-Backbone interact. energy: -0.443 local terms energy: -88.476891 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -19.106 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: 67 Temperature: 0.900000 Total energy: -329.883445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.883445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.211856 (E_RNA) where: Base-Base interactions energy: -207.772 where: short stacking energy: -118.082 Base-Backbone interact. energy: -0.346 local terms energy: -122.094255 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -35.128 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: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -317.316644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.316644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.727049 (E_RNA) where: Base-Base interactions energy: -209.424 where: short stacking energy: -108.261 Base-Backbone interact. energy: -0.004 local terms energy: -108.299534 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -296.075027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.075027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.267244 (E_RNA) where: Base-Base interactions energy: -197.688 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.224 local terms energy: -98.355218 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -288.980168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.980168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.140448 (E_RNA) where: Base-Base interactions energy: -190.824 where: short stacking energy: -106.076 Base-Backbone interact. energy: -0.277 local terms energy: -98.039559 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -295.243089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.243089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.268235 (E_RNA) where: Base-Base interactions energy: -189.584 where: short stacking energy: -109.163 Base-Backbone interact. energy: -0.026 local terms energy: -105.657945 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -285.065003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.065003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.603214 (E_RNA) where: Base-Base interactions energy: -186.114 where: short stacking energy: -91.671 Base-Backbone interact. energy: -0.260 local terms energy: -99.229620 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -278.417392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.417392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.563708 (E_RNA) where: Base-Base interactions energy: -187.564 where: short stacking energy: -100.790 Base-Backbone interact. energy: -0.688 local terms energy: -90.311765 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -25.608 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: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -266.260725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.260725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.517552 (E_RNA) where: Base-Base interactions energy: -178.272 where: short stacking energy: -91.943 Base-Backbone interact. energy: -1.544 local terms energy: -86.701593 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -19.533 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: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -257.976035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.976035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.238566 (E_RNA) where: Base-Base interactions energy: -170.835 where: short stacking energy: -87.021 Base-Backbone interact. energy: 0.001 local terms energy: -87.404384 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -252.846022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.846022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.056784 (E_RNA) where: Base-Base interactions energy: -160.115 where: short stacking energy: -77.497 Base-Backbone interact. energy: -0.605 local terms energy: -92.336605 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -16.290 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: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -321.828901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.828901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.883346 (E_RNA) where: Base-Base interactions energy: -208.398 where: short stacking energy: -114.903 Base-Backbone interact. energy: -0.725 local terms energy: -112.760133 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -32.246 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: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -328.919227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.919227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.328885 (E_RNA) where: Base-Base interactions energy: -217.977 where: short stacking energy: -120.698 Base-Backbone interact. energy: -0.623 local terms energy: -110.729424 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -307.379264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.379264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.401496 (E_RNA) where: Base-Base interactions energy: -201.939 where: short stacking energy: -116.846 Base-Backbone interact. energy: -1.004 local terms energy: -104.457885 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -276.693186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.693186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.785562 (E_RNA) where: Base-Base interactions energy: -171.382 where: short stacking energy: -87.467 Base-Backbone interact. energy: -1.514 local terms energy: -103.889643 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -284.848631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.848631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.513758 (E_RNA) where: Base-Base interactions energy: -184.477 where: short stacking energy: -106.262 Base-Backbone interact. energy: -1.244 local terms energy: -102.792685 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -285.137566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.137566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.197190 (E_RNA) where: Base-Base interactions energy: -181.656 where: short stacking energy: -98.170 Base-Backbone interact. energy: -1.085 local terms energy: -102.456457 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -269.692684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.692684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.723075 (E_RNA) where: Base-Base interactions energy: -177.782 where: short stacking energy: -92.346 Base-Backbone interact. energy: -2.047 local terms energy: -89.893679 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -269.571973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.571973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.872756 (E_RNA) where: Base-Base interactions energy: -174.498 where: short stacking energy: -101.686 Base-Backbone interact. energy: -0.079 local terms energy: -95.295663 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -25.123 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: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -277.623551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.623551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.257159 (E_RNA) where: Base-Base interactions energy: -182.026 where: short stacking energy: -95.937 Base-Backbone interact. energy: -0.090 local terms energy: -96.140973 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -245.055388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.055388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.853925 (E_RNA) where: Base-Base interactions energy: -159.863 where: short stacking energy: -79.372 Base-Backbone interact. energy: -0.449 local terms energy: -86.542150 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -314.088160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.088160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.215613 (E_RNA) where: Base-Base interactions energy: -207.990 where: short stacking energy: -122.546 Base-Backbone interact. energy: -0.626 local terms energy: -105.599463 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -317.395446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.395446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.731990 (E_RNA) where: Base-Base interactions energy: -201.661 where: short stacking energy: -113.328 Base-Backbone interact. energy: -0.610 local terms energy: -115.461083 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -311.849958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.849958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.935945 (E_RNA) where: Base-Base interactions energy: -211.159 where: short stacking energy: -120.079 Base-Backbone interact. energy: -0.452 local terms energy: -100.325130 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -295.130544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.130544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.192813 (E_RNA) where: Base-Base interactions energy: -195.546 where: short stacking energy: -103.694 Base-Backbone interact. energy: -0.741 local terms energy: -102.905846 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -285.327690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.327690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.427119 (E_RNA) where: Base-Base interactions energy: -188.518 where: short stacking energy: -101.138 Base-Backbone interact. energy: -0.321 local terms energy: -96.587682 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -26.019 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -281.281716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.281716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.646709 (E_RNA) where: Base-Base interactions energy: -193.450 where: short stacking energy: -95.525 Base-Backbone interact. energy: -0.536 local terms energy: -87.660625 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -27.248 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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -266.344036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.344036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.701500 (E_RNA) where: Base-Base interactions energy: -166.260 where: short stacking energy: -85.580 Base-Backbone interact. energy: -0.107 local terms energy: -100.335139 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -23.183 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: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -279.405787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.405787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.505916 (E_RNA) where: Base-Base interactions energy: -183.879 where: short stacking energy: -99.940 Base-Backbone interact. energy: -0.012 local terms energy: -95.615328 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -278.641684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.641684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.737758 (E_RNA) where: Base-Base interactions energy: -181.142 where: short stacking energy: -102.906 Base-Backbone interact. energy: -1.709 local terms energy: -95.886664 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -29.235 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -249.380035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.380035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.561090 (E_RNA) where: Base-Base interactions energy: -158.497 where: short stacking energy: -82.844 Base-Backbone interact. energy: -2.398 local terms energy: -88.665843 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -327.502604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.502604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.773119 (E_RNA) where: Base-Base interactions energy: -209.485 where: short stacking energy: -111.363 Base-Backbone interact. energy: -0.203 local terms energy: -118.085268 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -33.381 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -315.253014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.253014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.281331 (E_RNA) where: Base-Base interactions energy: -205.175 where: short stacking energy: -113.787 Base-Backbone interact. energy: -0.572 local terms energy: -109.534564 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -306.271648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.271648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.028355 (E_RNA) where: Base-Base interactions energy: -193.482 where: short stacking energy: -104.411 Base-Backbone interact. energy: 1.203 local terms energy: -116.748998 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -307.560882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.560882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.715204 (E_RNA) where: Base-Base interactions energy: -197.570 where: short stacking energy: -107.592 Base-Backbone interact. energy: -0.990 local terms energy: -109.155323 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -27.970 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: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -299.166269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.166269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.449424 (E_RNA) where: Base-Base interactions energy: -188.087 where: short stacking energy: -107.525 Base-Backbone interact. energy: 0.158 local terms energy: -111.520084 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -30.020 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: 70 Temperature: 1.150000 Total energy: -279.989631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.989631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.227667 (E_RNA) where: Base-Base interactions energy: -181.407 where: short stacking energy: -98.199 Base-Backbone interact. energy: -0.322 local terms energy: -98.498764 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -276.237253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.237253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.972868 (E_RNA) where: Base-Base interactions energy: -178.350 where: short stacking energy: -101.188 Base-Backbone interact. energy: -0.069 local terms energy: -98.554170 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -29.038 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: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -259.531876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.531876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.889728 (E_RNA) where: Base-Base interactions energy: -180.647 where: short stacking energy: -93.964 Base-Backbone interact. energy: -0.780 local terms energy: -78.461997 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -21.042 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: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -266.455567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.455567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.637443 (E_RNA) where: Base-Base interactions energy: -181.959 where: short stacking energy: -101.995 Base-Backbone interact. energy: 1.020 local terms energy: -85.698537 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -11.354 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -251.020187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.020187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.749760 (E_RNA) where: Base-Base interactions energy: -160.035 where: short stacking energy: -88.465 Base-Backbone interact. energy: -0.181 local terms energy: -93.533519 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -324.029194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.029194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.317639 (E_RNA) where: Base-Base interactions energy: -209.262 where: short stacking energy: -120.465 Base-Backbone interact. energy: -0.044 local terms energy: -115.011823 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -35.210 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -312.957455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.957455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.243705 (E_RNA) where: Base-Base interactions energy: -206.863 where: short stacking energy: -118.657 Base-Backbone interact. energy: -1.158 local terms energy: -109.222752 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -303.827749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.827749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.925867 (E_RNA) where: Base-Base interactions energy: -194.746 where: short stacking energy: -97.244 Base-Backbone interact. energy: -0.708 local terms energy: -108.471548 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -312.095288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.095288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.182931 (E_RNA) where: Base-Base interactions energy: -201.256 where: short stacking energy: -114.721 Base-Backbone interact. energy: -0.251 local terms energy: -110.676600 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -290.747715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.747715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.790650 (E_RNA) where: Base-Base interactions energy: -187.472 where: short stacking energy: -105.752 Base-Backbone interact. energy: -0.323 local terms energy: -102.994919 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -29.042 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: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -284.417833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.417833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.937832 (E_RNA) where: Base-Base interactions energy: -182.716 where: short stacking energy: -107.827 Base-Backbone interact. energy: -0.036 local terms energy: -102.185877 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -25.915 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: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -254.919042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.919042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.684950 (E_RNA) where: Base-Base interactions energy: -162.406 where: short stacking energy: -88.307 Base-Backbone interact. energy: -0.867 local terms energy: -92.411907 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -22.961 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: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -269.911711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.911711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.951808 (E_RNA) where: Base-Base interactions energy: -178.123 where: short stacking energy: -95.526 Base-Backbone interact. energy: -0.380 local terms energy: -91.448871 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -263.323242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.323242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.495303 (E_RNA) where: Base-Base interactions energy: -173.952 where: short stacking energy: -89.724 Base-Backbone interact. energy: -0.165 local terms energy: -89.378863 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -244.810408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.810408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.809822 (E_RNA) where: Base-Base interactions energy: -167.290 where: short stacking energy: -94.556 Base-Backbone interact. energy: -0.043 local terms energy: -80.476692 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -327.739067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.739067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.943308 (E_RNA) where: Base-Base interactions energy: -208.842 where: short stacking energy: -107.077 Base-Backbone interact. energy: -1.650 local terms energy: -117.451613 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -311.573999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.573999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.335541 (E_RNA) where: Base-Base interactions energy: -201.372 where: short stacking energy: -116.036 Base-Backbone interact. energy: -0.155 local terms energy: -113.809009 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -314.532424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.532424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.795248 (E_RNA) where: Base-Base interactions energy: -196.437 where: short stacking energy: -113.173 Base-Backbone interact. energy: 0.513 local terms energy: -118.871462 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -33.330 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: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -297.866375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.866375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.982484 (E_RNA) where: Base-Base interactions energy: -196.082 where: short stacking energy: -108.875 Base-Backbone interact. energy: -0.560 local terms energy: -101.340254 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -281.167948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.167948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.424371 (E_RNA) where: Base-Base interactions energy: -182.452 where: short stacking energy: -98.061 Base-Backbone interact. energy: -0.727 local terms energy: -98.245691 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -24.303 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: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -276.390683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.390683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.529866 (E_RNA) where: Base-Base interactions energy: -175.587 where: short stacking energy: -91.477 Base-Backbone interact. energy: -0.694 local terms energy: -100.249545 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -274.930649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.930649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.103194 (E_RNA) where: Base-Base interactions energy: -181.283 where: short stacking energy: -96.986 Base-Backbone interact. energy: -0.242 local terms energy: -93.578035 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -26.956 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -275.314948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.314948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.400865 (E_RNA) where: Base-Base interactions energy: -186.192 where: short stacking energy: -102.746 Base-Backbone interact. energy: -0.671 local terms energy: -88.537924 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -258.434354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.434354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.517025 (E_RNA) where: Base-Base interactions energy: -158.773 where: short stacking energy: -83.958 Base-Backbone interact. energy: -0.081 local terms energy: -100.662577 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -251.324365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.324365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.858184 (E_RNA) where: Base-Base interactions energy: -162.998 where: short stacking energy: -88.679 Base-Backbone interact. energy: -0.453 local terms energy: -88.407656 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -23.708 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: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -326.292091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.292091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.365907 (E_RNA) where: Base-Base interactions energy: -211.098 where: short stacking energy: -116.640 Base-Backbone interact. energy: -0.983 local terms energy: -114.284893 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -32.714 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: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -309.047561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.047561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.395051 (E_RNA) where: Base-Base interactions energy: -196.508 where: short stacking energy: -109.641 Base-Backbone interact. energy: -0.219 local terms energy: -112.667689 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -298.463553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.463553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.951771 (E_RNA) where: Base-Base interactions energy: -194.642 where: short stacking energy: -109.724 Base-Backbone interact. energy: -0.018 local terms energy: -106.292592 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -294.362306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.362306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.500732 (E_RNA) where: Base-Base interactions energy: -189.932 where: short stacking energy: -101.032 Base-Backbone interact. energy: -1.037 local terms energy: -103.530982 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -27.486 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: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -288.026871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.026871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.188183 (E_RNA) where: Base-Base interactions energy: -184.234 where: short stacking energy: -91.558 Base-Backbone interact. energy: -1.639 local terms energy: -102.314507 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -287.391824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.391824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.621516 (E_RNA) where: Base-Base interactions energy: -178.702 where: short stacking energy: -97.218 Base-Backbone interact. energy: -1.280 local terms energy: -107.639378 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -274.180572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.180572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.357950 (E_RNA) where: Base-Base interactions energy: -178.866 where: short stacking energy: -92.011 Base-Backbone interact. energy: -0.306 local terms energy: -95.185985 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -23.313 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: 73 Temperature: 1.250000 Total energy: -266.913458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.913458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.169248 (E_RNA) where: Base-Base interactions energy: -175.475 where: short stacking energy: -89.203 Base-Backbone interact. energy: -0.646 local terms energy: -91.048351 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -255.611612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.611612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.735349 (E_RNA) where: Base-Base interactions energy: -165.031 where: short stacking energy: -86.375 Base-Backbone interact. energy: -0.896 local terms energy: -89.808139 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -258.543618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.543618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.843574 (E_RNA) where: Base-Base interactions energy: -172.753 where: short stacking energy: -88.668 Base-Backbone interact. energy: -0.169 local terms energy: -85.921211 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -321.993389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.993389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.026006 (E_RNA) where: Base-Base interactions energy: -200.522 where: short stacking energy: -115.037 Base-Backbone interact. energy: -0.291 local terms energy: -121.213861 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -305.836361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.836361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.123898 (E_RNA) where: Base-Base interactions energy: -196.781 where: short stacking energy: -108.470 Base-Backbone interact. energy: -0.595 local terms energy: -108.747653 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -302.718506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.718506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.833189 (E_RNA) where: Base-Base interactions energy: -194.102 where: short stacking energy: -105.115 Base-Backbone interact. energy: -0.155 local terms energy: -108.575980 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -27.397 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: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -287.330879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.330879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.647237 (E_RNA) where: Base-Base interactions energy: -187.085 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.158 local terms energy: -100.404061 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -274.666025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.666025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.866064 (E_RNA) where: Base-Base interactions energy: -178.120 where: short stacking energy: -93.043 Base-Backbone interact. energy: 0.084 local terms energy: -96.829925 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -277.588650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.588650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.641232 (E_RNA) where: Base-Base interactions energy: -176.420 where: short stacking energy: -100.196 Base-Backbone interact. energy: -0.214 local terms energy: -101.007624 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -273.449437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.449437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.654136 (E_RNA) where: Base-Base interactions energy: -174.016 where: short stacking energy: -95.208 Base-Backbone interact. energy: -1.578 local terms energy: -98.060101 where: bonds (distance) C4'-P energy: -11.376 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -263.040747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.040747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.213082 (E_RNA) where: Base-Base interactions energy: -177.865 where: short stacking energy: -100.431 Base-Backbone interact. energy: -0.016 local terms energy: -85.332156 where: bonds (distance) C4'-P energy: -10.418 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -260.501930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.501930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.587400 (E_RNA) where: Base-Base interactions energy: -169.617 where: short stacking energy: -84.092 Base-Backbone interact. energy: -0.248 local terms energy: -90.721687 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -249.487225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.487225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.533834 (E_RNA) where: Base-Base interactions energy: -166.425 where: short stacking energy: -94.685 Base-Backbone interact. energy: -0.722 local terms energy: -83.386980 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -21.242 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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -313.662862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.662862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.924210 (E_RNA) where: Base-Base interactions energy: -204.570 where: short stacking energy: -113.024 Base-Backbone interact. energy: -1.822 local terms energy: -107.532497 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -28.432 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -308.053130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.053130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.595016 (E_RNA) where: Base-Base interactions energy: -199.507 where: short stacking energy: -110.007 Base-Backbone interact. energy: -1.710 local terms energy: -107.377813 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -29.471 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: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -295.177181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.177181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.553108 (E_RNA) where: Base-Base interactions energy: -187.055 where: short stacking energy: -97.241 Base-Backbone interact. energy: -0.817 local terms energy: -107.681300 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -288.135316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.135316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.539057 (E_RNA) where: Base-Base interactions energy: -186.425 where: short stacking energy: -108.656 Base-Backbone interact. energy: -0.801 local terms energy: -101.313637 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -24.689 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: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -287.888188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.888188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.112268 (E_RNA) where: Base-Base interactions energy: -185.719 where: short stacking energy: -103.136 Base-Backbone interact. energy: -0.704 local terms energy: -101.689961 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -293.697823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.697823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.751877 (E_RNA) where: Base-Base interactions energy: -190.535 where: short stacking energy: -113.649 Base-Backbone interact. energy: -0.743 local terms energy: -102.473949 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -264.337044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.337044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.665092 (E_RNA) where: Base-Base interactions energy: -179.153 where: short stacking energy: -96.136 Base-Backbone interact. energy: -0.291 local terms energy: -85.220815 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -255.401222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.401222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.431646 (E_RNA) where: Base-Base interactions energy: -190.125 where: short stacking energy: -89.958 Base-Backbone interact. energy: 0.765 local terms energy: -71.072121 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -10.277 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 5.030 (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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -255.119129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.119129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.362270 (E_RNA) where: Base-Base interactions energy: -167.583 where: short stacking energy: -80.801 Base-Backbone interact. energy: -0.463 local terms energy: -87.315483 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -19.029 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: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -259.080921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.080921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.182500 (E_RNA) where: Base-Base interactions energy: -172.017 where: short stacking energy: -85.236 Base-Backbone interact. energy: 0.408 local terms energy: -87.573466 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -327.100774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.100774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.225877 (E_RNA) where: Base-Base interactions energy: -213.821 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.571 local terms energy: -112.833628 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -318.813905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.813905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.851608 (E_RNA) where: Base-Base interactions energy: -202.584 where: short stacking energy: -113.964 Base-Backbone interact. energy: -0.936 local terms energy: -115.332509 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -316.280379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.280379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.455130 (E_RNA) where: Base-Base interactions energy: -202.060 where: short stacking energy: -113.757 Base-Backbone interact. energy: -1.365 local terms energy: -113.029812 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -287.601762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.601762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.686934 (E_RNA) where: Base-Base interactions energy: -192.999 where: short stacking energy: -112.195 Base-Backbone interact. energy: -0.791 local terms energy: -93.897362 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -26.743 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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -294.110071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.110071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.269665 (E_RNA) where: Base-Base interactions energy: -197.366 where: short stacking energy: -113.617 Base-Backbone interact. energy: -0.376 local terms energy: -96.527694 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -28.652 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: 76 Temperature: 1.150000 Total energy: -283.905795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.905795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.959214 (E_RNA) where: Base-Base interactions energy: -188.337 where: short stacking energy: -102.197 Base-Backbone interact. energy: 0.142 local terms energy: -95.764301 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -270.188945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.188945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.274957 (E_RNA) where: Base-Base interactions energy: -177.938 where: short stacking energy: -101.458 Base-Backbone interact. energy: -0.159 local terms energy: -92.178337 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -23.366 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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -266.027188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.027188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.227952 (E_RNA) where: Base-Base interactions energy: -172.359 where: short stacking energy: -90.711 Base-Backbone interact. energy: -1.363 local terms energy: -92.505821 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -256.873514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.873514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.261695 (E_RNA) where: Base-Base interactions energy: -174.594 where: short stacking energy: -89.407 Base-Backbone interact. energy: -0.116 local terms energy: -83.552133 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -21.585 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: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -251.049667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.049667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.251501 (E_RNA) where: Base-Base interactions energy: -158.985 where: short stacking energy: -80.644 Base-Backbone interact. energy: 0.043 local terms energy: -92.310231 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -20.994 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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -333.529001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.529001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.691534 (E_RNA) where: Base-Base interactions energy: -217.593 where: short stacking energy: -119.424 Base-Backbone interact. energy: 0.987 local terms energy: -117.085528 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -27.597 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: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -312.296601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.296601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.805830 (E_RNA) where: Base-Base interactions energy: -200.593 where: short stacking energy: -119.003 Base-Backbone interact. energy: -0.227 local terms energy: -111.985207 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -33.398 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -299.129580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.129580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.137433 (E_RNA) where: Base-Base interactions energy: -193.895 where: short stacking energy: -108.923 Base-Backbone interact. energy: -0.621 local terms energy: -104.620627 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -32.088 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: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -296.773776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.773776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.989136 (E_RNA) where: Base-Base interactions energy: -193.293 where: short stacking energy: -105.002 Base-Backbone interact. energy: -1.765 local terms energy: -101.931467 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -298.307279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.307279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.361718 (E_RNA) where: Base-Base interactions energy: -185.577 where: short stacking energy: -112.039 Base-Backbone interact. energy: 0.642 local terms energy: -113.426807 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -32.424 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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -280.854764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.854764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.110687 (E_RNA) where: Base-Base interactions energy: -177.993 where: short stacking energy: -95.541 Base-Backbone interact. energy: -0.777 local terms energy: -102.340691 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -270.894696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.894696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.995468 (E_RNA) where: Base-Base interactions energy: -174.763 where: short stacking energy: -93.806 Base-Backbone interact. energy: 1.328 local terms energy: -97.559942 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -260.399770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.399770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.823737 (E_RNA) where: Base-Base interactions energy: -167.801 where: short stacking energy: -100.664 Base-Backbone interact. energy: -0.357 local terms energy: -92.665223 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -28.991 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -270.586468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.586468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.196382 (E_RNA) where: Base-Base interactions energy: -182.612 where: short stacking energy: -97.545 Base-Backbone interact. energy: -0.291 local terms energy: -88.293323 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -258.688902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.688902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.906221 (E_RNA) where: Base-Base interactions energy: -179.354 where: short stacking energy: -99.536 Base-Backbone interact. energy: -0.291 local terms energy: -79.261315 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -328.788335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.788335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.950088 (E_RNA) where: Base-Base interactions energy: -220.682 where: short stacking energy: -121.810 Base-Backbone interact. energy: -0.651 local terms energy: -107.617434 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -27.725 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: 78 Temperature: 0.950000 Total energy: -314.012478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.012478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.125771 (E_RNA) where: Base-Base interactions energy: -201.683 where: short stacking energy: -109.921 Base-Backbone interact. energy: -0.026 local terms energy: -112.416667 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -30.691 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: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -290.526713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.526713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.678168 (E_RNA) where: Base-Base interactions energy: -185.462 where: short stacking energy: -101.260 Base-Backbone interact. energy: -1.017 local terms energy: -104.198718 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -301.106931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.106931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.177256 (E_RNA) where: Base-Base interactions energy: -193.838 where: short stacking energy: -106.219 Base-Backbone interact. energy: -0.174 local terms energy: -107.165955 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -308.365777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.365777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.664019 (E_RNA) where: Base-Base interactions energy: -200.763 where: short stacking energy: -117.356 Base-Backbone interact. energy: -0.566 local terms energy: -107.335498 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -33.578 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: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -275.504507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.504507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.656760 (E_RNA) where: Base-Base interactions energy: -176.174 where: short stacking energy: -87.566 Base-Backbone interact. energy: -0.284 local terms energy: -99.199649 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -21.867 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -272.455926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.455926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.622786 (E_RNA) where: Base-Base interactions energy: -178.157 where: short stacking energy: -89.264 Base-Backbone interact. energy: -0.416 local terms energy: -94.050085 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -284.404702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.404702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.466036 (E_RNA) where: Base-Base interactions energy: -188.479 where: short stacking energy: -109.580 Base-Backbone interact. energy: -0.040 local terms energy: -95.947563 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -247.573983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.573983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.745415 (E_RNA) where: Base-Base interactions energy: -157.381 where: short stacking energy: -75.991 Base-Backbone interact. energy: -0.151 local terms energy: -91.213423 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -21.828 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -253.807897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.807897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.968322 (E_RNA) where: Base-Base interactions energy: -167.033 where: short stacking energy: -91.711 Base-Backbone interact. energy: -0.062 local terms energy: -86.873062 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -21.386 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: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -333.724476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.724476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.731294 (E_RNA) where: Base-Base interactions energy: -226.545 where: short stacking energy: -120.717 Base-Backbone interact. energy: 0.515 local terms energy: -107.701053 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -319.003656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.003656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.015376 (E_RNA) where: Base-Base interactions energy: -208.443 where: short stacking energy: -110.820 Base-Backbone interact. energy: -0.599 local terms energy: -109.973715 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -27.402 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: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -314.758795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.758795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.987761 (E_RNA) where: Base-Base interactions energy: -204.270 where: short stacking energy: -123.331 Base-Backbone interact. energy: -0.316 local terms energy: -110.401916 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -30.720 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: 79 Temperature: 1.050000 Total energy: -307.146867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.146867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.682675 (E_RNA) where: Base-Base interactions energy: -200.673 where: short stacking energy: -114.730 Base-Backbone interact. energy: -0.608 local terms energy: -106.401317 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -283.014063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.014063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.109932 (E_RNA) where: Base-Base interactions energy: -181.073 where: short stacking energy: -92.116 Base-Backbone interact. energy: -0.183 local terms energy: -101.853519 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -287.346917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.346917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.674443 (E_RNA) where: Base-Base interactions energy: -183.555 where: short stacking energy: -104.779 Base-Backbone interact. energy: -0.123 local terms energy: -103.995811 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -29.549 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: 79 Temperature: 1.200000 Total energy: -276.111556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.111556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.402664 (E_RNA) where: Base-Base interactions energy: -191.658 where: short stacking energy: -103.549 Base-Backbone interact. energy: -1.017 local terms energy: -83.727551 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -26.269 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: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -263.739825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.739825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.231722 (E_RNA) where: Base-Base interactions energy: -173.606 where: short stacking energy: -96.856 Base-Backbone interact. energy: -0.815 local terms energy: -89.811092 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -26.033 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: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -256.983856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.983856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.141531 (E_RNA) where: Base-Base interactions energy: -174.265 where: short stacking energy: -92.776 Base-Backbone interact. energy: -0.759 local terms energy: -82.117224 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -19.247 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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -247.315604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.315604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.459760 (E_RNA) where: Base-Base interactions energy: -160.006 where: short stacking energy: -81.059 Base-Backbone interact. energy: -0.105 local terms energy: -87.348784 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -334.370303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.370303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.386289 (E_RNA) where: Base-Base interactions energy: -222.938 where: short stacking energy: -117.687 Base-Backbone interact. energy: -1.453 local terms energy: -109.995654 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -320.075560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.075560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.177366 (E_RNA) where: Base-Base interactions energy: -210.747 where: short stacking energy: -123.080 Base-Backbone interact. energy: -0.399 local terms energy: -109.031553 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -33.223 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: 80 Temperature: 1.000000 Total energy: -303.332337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.332337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.480511 (E_RNA) where: Base-Base interactions energy: -192.767 where: short stacking energy: -112.022 Base-Backbone interact. energy: -0.639 local terms energy: -110.073972 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -289.798993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.798993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.437292 (E_RNA) where: Base-Base interactions energy: -192.570 where: short stacking energy: -113.183 Base-Backbone interact. energy: -0.729 local terms energy: -97.137845 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -274.674483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.674483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.762446 (E_RNA) where: Base-Base interactions energy: -186.832 where: short stacking energy: -90.573 Base-Backbone interact. energy: -0.929 local terms energy: -87.001837 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -22.226 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: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -287.326610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.326610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.527101 (E_RNA) where: Base-Base interactions energy: -181.099 where: short stacking energy: -104.389 Base-Backbone interact. energy: -0.829 local terms energy: -105.599042 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -279.582232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.582232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.632559 (E_RNA) where: Base-Base interactions energy: -190.349 where: short stacking energy: -103.803 Base-Backbone interact. energy: -0.068 local terms energy: -89.215570 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -273.256482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.256482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.461482 (E_RNA) where: Base-Base interactions energy: -174.732 where: short stacking energy: -91.817 Base-Backbone interact. energy: -2.123 local terms energy: -96.606014 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -260.122913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.122913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.233435 (E_RNA) where: Base-Base interactions energy: -175.836 where: short stacking energy: -89.457 Base-Backbone interact. energy: -0.507 local terms energy: -83.890567 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -248.941314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.941314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.537795 (E_RNA) where: Base-Base interactions energy: -157.423 where: short stacking energy: -76.322 Base-Backbone interact. energy: -0.034 local terms energy: -95.080413 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 3.596 (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: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -324.385121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.385121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.437783 (E_RNA) where: Base-Base interactions energy: -213.209 where: short stacking energy: -125.923 Base-Backbone interact. energy: -0.336 local terms energy: -110.892876 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -310.152137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.152137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.263654 (E_RNA) where: Base-Base interactions energy: -199.943 where: short stacking energy: -113.298 Base-Backbone interact. energy: -1.080 local terms energy: -109.240672 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -33.092 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: 81 Temperature: 1.000000 Total energy: -309.238256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.238256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.368044 (E_RNA) where: Base-Base interactions energy: -198.256 where: short stacking energy: -111.189 Base-Backbone interact. energy: -0.366 local terms energy: -110.746552 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -290.775969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.775969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.973880 (E_RNA) where: Base-Base interactions energy: -190.059 where: short stacking energy: -100.016 Base-Backbone interact. energy: -0.095 local terms energy: -100.819266 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -25.985 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: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -285.216639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.216639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.290145 (E_RNA) where: Base-Base interactions energy: -184.877 where: short stacking energy: -95.422 Base-Backbone interact. energy: 1.131 local terms energy: -101.544733 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -24.048 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: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -289.471931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.471931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.585494 (E_RNA) where: Base-Base interactions energy: -184.806 where: short stacking energy: -101.935 Base-Backbone interact. energy: -0.065 local terms energy: -104.714224 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -28.120 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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -265.381671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.381671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.603729 (E_RNA) where: Base-Base interactions energy: -175.149 where: short stacking energy: -96.815 Base-Backbone interact. energy: -0.108 local terms energy: -90.347355 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -0.388 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -261.752558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.752558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.981609 (E_RNA) where: Base-Base interactions energy: -177.243 where: short stacking energy: -91.379 Base-Backbone interact. energy: -0.530 local terms energy: -84.209070 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -22.795 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: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -268.171521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.171521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.480790 (E_RNA) where: Base-Base interactions energy: -178.033 where: short stacking energy: -90.014 Base-Backbone interact. energy: -0.716 local terms energy: -89.731330 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -24.394 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: 81 Temperature: 1.350000 Total energy: -243.120459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.120459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.334111 (E_RNA) where: Base-Base interactions energy: -160.325 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.065 local terms energy: -82.943613 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -24.827 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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -313.997007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.997007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.189829 (E_RNA) where: Base-Base interactions energy: -205.522 where: short stacking energy: -115.318 Base-Backbone interact. energy: -0.880 local terms energy: -107.788271 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -28.702 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: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -322.822657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.822657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.042909 (E_RNA) where: Base-Base interactions energy: -204.881 where: short stacking energy: -116.595 Base-Backbone interact. energy: -0.944 local terms energy: -117.218112 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -33.301 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: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -314.569266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.569266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.793442 (E_RNA) where: Base-Base interactions energy: -205.842 where: short stacking energy: -117.345 Base-Backbone interact. energy: -0.840 local terms energy: -108.111098 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -30.841 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: 82 Temperature: 1.050000 Total energy: -296.162648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.162648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.275107 (E_RNA) where: Base-Base interactions energy: -195.397 where: short stacking energy: -115.536 Base-Backbone interact. energy: -0.839 local terms energy: -100.039938 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -295.574717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.574717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.731608 (E_RNA) where: Base-Base interactions energy: -191.066 where: short stacking energy: -106.915 Base-Backbone interact. energy: -1.587 local terms energy: -103.078782 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -24.431 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: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -279.840975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.840975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.505710 (E_RNA) where: Base-Base interactions energy: -177.875 where: short stacking energy: -98.509 Base-Backbone interact. energy: 0.701 local terms energy: -104.332151 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -275.576600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.576600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.632819 (E_RNA) where: Base-Base interactions energy: -189.219 where: short stacking energy: -101.400 Base-Backbone interact. energy: -0.141 local terms energy: -86.272791 where: bonds (distance) C4'-P energy: -9.616 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -278.893508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.893508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.161984 (E_RNA) where: Base-Base interactions energy: -183.500 where: short stacking energy: -100.863 Base-Backbone interact. energy: -0.105 local terms energy: -95.557810 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -264.040877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.040877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.210261 (E_RNA) where: Base-Base interactions energy: -174.996 where: short stacking energy: -94.230 Base-Backbone interact. energy: -0.289 local terms energy: -90.925247 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -245.355613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.355613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.929788 (E_RNA) where: Base-Base interactions energy: -151.538 where: short stacking energy: -81.610 Base-Backbone interact. energy: -0.735 local terms energy: -93.656879 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -21.409 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: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -320.019767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.019767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.126666 (E_RNA) where: Base-Base interactions energy: -206.772 where: short stacking energy: -115.038 Base-Backbone interact. energy: -0.010 local terms energy: -113.344857 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -317.038804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.038804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.380878 (E_RNA) where: Base-Base interactions energy: -202.581 where: short stacking energy: -113.566 Base-Backbone interact. energy: -0.282 local terms energy: -114.517581 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -305.885650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.885650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.065473 (E_RNA) where: Base-Base interactions energy: -203.649 where: short stacking energy: -121.942 Base-Backbone interact. energy: -0.452 local terms energy: -101.964702 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -28.093 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -298.424729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.424729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.539411 (E_RNA) where: Base-Base interactions energy: -196.335 where: short stacking energy: -110.630 Base-Backbone interact. energy: -0.265 local terms energy: -101.939854 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -23.734 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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -294.878362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.878362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.207698 (E_RNA) where: Base-Base interactions energy: -195.317 where: short stacking energy: -103.123 Base-Backbone interact. energy: -1.059 local terms energy: -98.832062 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -280.329237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.329237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.998445 (E_RNA) where: Base-Base interactions energy: -180.322 where: short stacking energy: -110.765 Base-Backbone interact. energy: -0.001 local terms energy: -100.674761 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -29.518 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: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -272.980227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.980227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.535264 (E_RNA) where: Base-Base interactions energy: -181.268 where: short stacking energy: -99.506 Base-Backbone interact. energy: -0.562 local terms energy: -91.704978 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -23.104 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: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -262.086378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.086378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.164189 (E_RNA) where: Base-Base interactions energy: -162.720 where: short stacking energy: -87.871 Base-Backbone interact. energy: 0.303 local terms energy: -99.747155 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -248.538964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.538964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.070804 (E_RNA) where: Base-Base interactions energy: -165.987 where: short stacking energy: -87.424 Base-Backbone interact. energy: -0.504 local terms energy: -82.579939 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -23.063 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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -258.704557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.704557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.862663 (E_RNA) where: Base-Base interactions energy: -171.250 where: short stacking energy: -94.617 Base-Backbone interact. energy: -0.253 local terms energy: -87.360057 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -25.024 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: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -315.280066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.280066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.448761 (E_RNA) where: Base-Base interactions energy: -203.002 where: short stacking energy: -118.218 Base-Backbone interact. energy: -0.007 local terms energy: -112.439049 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -33.063 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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -322.027109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.027109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.100733 (E_RNA) where: Base-Base interactions energy: -210.333 where: short stacking energy: -124.990 Base-Backbone interact. energy: -1.134 local terms energy: -110.633799 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -294.387419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.387419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.567615 (E_RNA) where: Base-Base interactions energy: -193.220 where: short stacking energy: -98.224 Base-Backbone interact. energy: -0.536 local terms energy: -100.811614 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -25.164 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: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -302.412031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.412031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.228379 (E_RNA) where: Base-Base interactions energy: -190.561 where: short stacking energy: -107.147 Base-Backbone interact. energy: -0.754 local terms energy: -113.913250 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -277.640057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.640057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.842524 (E_RNA) where: Base-Base interactions energy: -171.427 where: short stacking energy: -96.077 Base-Backbone interact. energy: -0.753 local terms energy: -105.661629 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -290.184069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.184069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.230143 (E_RNA) where: Base-Base interactions energy: -197.213 where: short stacking energy: -113.516 Base-Backbone interact. energy: -0.952 local terms energy: -92.065117 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -281.155774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.155774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.262384 (E_RNA) where: Base-Base interactions energy: -177.775 where: short stacking energy: -94.699 Base-Backbone interact. energy: -0.111 local terms energy: -103.376700 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -28.899 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: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -271.226181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.226181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.564873 (E_RNA) where: Base-Base interactions energy: -180.293 where: short stacking energy: -98.087 Base-Backbone interact. energy: -0.265 local terms energy: -91.007302 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -27.069 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: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -256.538195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.538195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.813703 (E_RNA) where: Base-Base interactions energy: -174.162 where: short stacking energy: -90.449 Base-Backbone interact. energy: -2.528 local terms energy: -80.123443 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -18.516 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: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -255.099032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.099032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.331267 (E_RNA) where: Base-Base interactions energy: -161.641 where: short stacking energy: -81.700 Base-Backbone interact. energy: -0.407 local terms energy: -93.283004 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -24.487 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: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -314.104091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.104091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.183196 (E_RNA) where: Base-Base interactions energy: -203.844 where: short stacking energy: -110.662 Base-Backbone interact. energy: -0.677 local terms energy: -109.662108 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -28.975 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: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -305.132622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.132622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.329461 (E_RNA) where: Base-Base interactions energy: -201.243 where: short stacking energy: -110.502 Base-Backbone interact. energy: -0.032 local terms energy: -104.054413 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -27.415 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: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -299.030444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.030444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.030444 (E_RNA) where: Base-Base interactions energy: -195.924 where: short stacking energy: -105.343 Base-Backbone interact. energy: -1.195 local terms energy: -101.910924 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -27.172 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: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -287.879200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.879200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.004377 (E_RNA) where: Base-Base interactions energy: -197.564 where: short stacking energy: -107.164 Base-Backbone interact. energy: -0.362 local terms energy: -90.078852 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -23.319 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -292.525277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.525277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.120252 (E_RNA) where: Base-Base interactions energy: -195.450 where: short stacking energy: -114.719 Base-Backbone interact. energy: -0.787 local terms energy: -98.884109 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -284.192039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.192039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.287701 (E_RNA) where: Base-Base interactions energy: -182.163 where: short stacking energy: -93.513 Base-Backbone interact. energy: -0.532 local terms energy: -101.593211 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -22.443 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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -287.982666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.982666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.188579 (E_RNA) where: Base-Base interactions energy: -186.096 where: short stacking energy: -101.254 Base-Backbone interact. energy: -0.750 local terms energy: -101.343183 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -269.147319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.147319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.213656 (E_RNA) where: Base-Base interactions energy: -168.075 where: short stacking energy: -80.006 Base-Backbone interact. energy: -1.799 local terms energy: -99.339012 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -262.624086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.624086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.833717 (E_RNA) where: Base-Base interactions energy: -178.521 where: short stacking energy: -97.190 Base-Backbone interact. energy: 1.070 local terms energy: -85.382634 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -265.624119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.624119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.993013 (E_RNA) where: Base-Base interactions energy: -181.153 where: short stacking energy: -98.293 Base-Backbone interact. energy: -0.296 local terms energy: -84.544117 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -9.834 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -319.870346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.870346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.003297 (E_RNA) where: Base-Base interactions energy: -212.192 where: short stacking energy: -118.361 Base-Backbone interact. energy: -0.341 local terms energy: -107.470662 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -28.479 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -312.603728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.603728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.657079 (E_RNA) where: Base-Base interactions energy: -207.703 where: short stacking energy: -114.160 Base-Backbone interact. energy: -0.899 local terms energy: -104.055370 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -291.323949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.323949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.440621 (E_RNA) where: Base-Base interactions energy: -189.267 where: short stacking energy: -96.280 Base-Backbone interact. energy: -0.064 local terms energy: -102.109861 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -21.942 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: 86 Temperature: 1.050000 Total energy: -294.919428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.919428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.003582 (E_RNA) where: Base-Base interactions energy: -194.367 where: short stacking energy: -104.109 Base-Backbone interact. energy: 1.144 local terms energy: -101.780224 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -26.277 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: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -291.299026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.299026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.333334 (E_RNA) where: Base-Base interactions energy: -189.531 where: short stacking energy: -107.172 Base-Backbone interact. energy: -0.464 local terms energy: -101.338048 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -28.077 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: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -283.104707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.104707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.208440 (E_RNA) where: Base-Base interactions energy: -191.334 where: short stacking energy: -106.759 Base-Backbone interact. energy: -0.008 local terms energy: -91.866899 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -269.576222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.576222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.040562 (E_RNA) where: Base-Base interactions energy: -176.120 where: short stacking energy: -96.330 Base-Backbone interact. energy: -0.722 local terms energy: -93.199316 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -283.963660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.963660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.155283 (E_RNA) where: Base-Base interactions energy: -184.422 where: short stacking energy: -108.340 Base-Backbone interact. energy: -0.645 local terms energy: -99.087892 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -26.376 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: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -258.144260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.144260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.912479 (E_RNA) where: Base-Base interactions energy: -156.804 where: short stacking energy: -74.151 Base-Backbone interact. energy: -0.049 local terms energy: -102.059430 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -256.065883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.065883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.487985 (E_RNA) where: Base-Base interactions energy: -163.902 where: short stacking energy: -92.909 Base-Backbone interact. energy: -0.360 local terms energy: -92.225703 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -322.484733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.484733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.552919 (E_RNA) where: Base-Base interactions energy: -205.401 where: short stacking energy: -112.260 Base-Backbone interact. energy: -0.507 local terms energy: -116.645108 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -312.516570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.516570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.666002 (E_RNA) where: Base-Base interactions energy: -199.371 where: short stacking energy: -112.377 Base-Backbone interact. energy: -0.122 local terms energy: -113.173032 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -30.529 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: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -312.537701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.537701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.552199 (E_RNA) where: Base-Base interactions energy: -199.957 where: short stacking energy: -113.677 Base-Backbone interact. energy: 0.165 local terms energy: -112.760099 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -290.879154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.879154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.035669 (E_RNA) where: Base-Base interactions energy: -194.912 where: short stacking energy: -96.910 Base-Backbone interact. energy: -0.065 local terms energy: -96.059605 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -280.323675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.323675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.542345 (E_RNA) where: Base-Base interactions energy: -185.005 where: short stacking energy: -98.306 Base-Backbone interact. energy: -1.224 local terms energy: -94.313865 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -289.433113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.433113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.506031 (E_RNA) where: Base-Base interactions energy: -186.065 where: short stacking energy: -98.142 Base-Backbone interact. energy: -0.259 local terms energy: -103.181996 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -24.293 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: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -274.704626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.704626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.760617 (E_RNA) where: Base-Base interactions energy: -176.495 where: short stacking energy: -94.129 Base-Backbone interact. energy: -0.836 local terms energy: -97.430150 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -282.393110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.393110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.575223 (E_RNA) where: Base-Base interactions energy: -188.969 where: short stacking energy: -103.971 Base-Backbone interact. energy: -0.040 local terms energy: -93.566334 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -21.949 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: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -253.485430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.485430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.682363 (E_RNA) where: Base-Base interactions energy: -171.246 where: short stacking energy: -82.785 Base-Backbone interact. energy: -1.066 local terms energy: -81.369952 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -260.073014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.073014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.202617 (E_RNA) where: Base-Base interactions energy: -168.770 where: short stacking energy: -93.086 Base-Backbone interact. energy: -0.578 local terms energy: -90.855079 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -24.137 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: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -321.226239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.226239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.282712 (E_RNA) where: Base-Base interactions energy: -205.859 where: short stacking energy: -119.729 Base-Backbone interact. energy: -0.997 local terms energy: -114.426619 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -316.034284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.034284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.075984 (E_RNA) where: Base-Base interactions energy: -204.165 where: short stacking energy: -117.135 Base-Backbone interact. energy: -0.241 local terms energy: -111.670130 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -298.539055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.539055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.816463 (E_RNA) where: Base-Base interactions energy: -192.862 where: short stacking energy: -109.784 Base-Backbone interact. energy: -0.577 local terms energy: -105.377909 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -27.212 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: 88 Temperature: 1.050000 Total energy: -296.322862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.322862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.495672 (E_RNA) where: Base-Base interactions energy: -209.164 where: short stacking energy: -113.477 Base-Backbone interact. energy: 0.193 local terms energy: -87.525029 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -9.350 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -27.187 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: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -289.255997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.255997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.351333 (E_RNA) where: Base-Base interactions energy: -191.687 where: short stacking energy: -97.766 Base-Backbone interact. energy: -1.171 local terms energy: -96.493592 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -21.473 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: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -281.277481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.277481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.454802 (E_RNA) where: Base-Base interactions energy: -184.093 where: short stacking energy: -105.834 Base-Backbone interact. energy: -0.690 local terms energy: -96.672079 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -266.871851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.871851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.447127 (E_RNA) where: Base-Base interactions energy: -170.110 where: short stacking energy: -91.741 Base-Backbone interact. energy: -0.617 local terms energy: -96.720125 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -263.207715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.207715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.923127 (E_RNA) where: Base-Base interactions energy: -171.059 where: short stacking energy: -81.060 Base-Backbone interact. energy: -0.753 local terms energy: -93.110404 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -259.921927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.921927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.078867 (E_RNA) where: Base-Base interactions energy: -171.763 where: short stacking energy: -95.115 Base-Backbone interact. energy: -1.527 local terms energy: -86.789482 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -247.199295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.199295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.511734 (E_RNA) where: Base-Base interactions energy: -162.596 where: short stacking energy: -84.301 Base-Backbone interact. energy: -0.463 local terms energy: -84.453040 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -9.684 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -22.919 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: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -323.715384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.715384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.720820 (E_RNA) where: Base-Base interactions energy: -216.188 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.887 local terms energy: -106.645127 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -32.762 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: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -313.181230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.181230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.376854 (E_RNA) where: Base-Base interactions energy: -207.752 where: short stacking energy: -115.876 Base-Backbone interact. energy: -1.341 local terms energy: -104.284263 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -30.288 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: 89 Temperature: 1.000000 Total energy: -295.623695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.623695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.678891 (E_RNA) where: Base-Base interactions energy: -191.805 where: short stacking energy: -111.727 Base-Backbone interact. energy: -0.631 local terms energy: -103.243149 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -295.785427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.785427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.789830 (E_RNA) where: Base-Base interactions energy: -196.835 where: short stacking energy: -109.630 Base-Backbone interact. energy: -0.420 local terms energy: -98.534515 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -287.094352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.094352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.784065 (E_RNA) where: Base-Base interactions energy: -189.258 where: short stacking energy: -107.651 Base-Backbone interact. energy: -0.396 local terms energy: -98.129324 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -22.386 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: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -289.435517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.435517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.744961 (E_RNA) where: Base-Base interactions energy: -184.814 where: short stacking energy: -99.405 Base-Backbone interact. energy: 2.332 local terms energy: -107.262806 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -277.368745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.368745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.545809 (E_RNA) where: Base-Base interactions energy: -187.585 where: short stacking energy: -90.524 Base-Backbone interact. energy: -0.873 local terms energy: -89.088319 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -23.465 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: 89 Temperature: 1.250000 Total energy: -266.985109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.985109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.128210 (E_RNA) where: Base-Base interactions energy: -176.463 where: short stacking energy: -96.062 Base-Backbone interact. energy: -0.230 local terms energy: -90.435299 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -255.090579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.090579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.357641 (E_RNA) where: Base-Base interactions energy: -169.845 where: short stacking energy: -83.087 Base-Backbone interact. energy: -0.537 local terms energy: -84.975586 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -237.911457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.911457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.602814 (E_RNA) where: Base-Base interactions energy: -158.004 where: short stacking energy: -77.387 Base-Backbone interact. energy: -0.109 local terms energy: -81.490359 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -323.335457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.335457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.759237 (E_RNA) where: Base-Base interactions energy: -205.724 where: short stacking energy: -121.593 Base-Backbone interact. energy: -0.492 local terms energy: -117.543072 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -32.076 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -317.122176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.122176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.375139 (E_RNA) where: Base-Base interactions energy: -202.212 where: short stacking energy: -113.275 Base-Backbone interact. energy: -0.400 local terms energy: -114.763135 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -306.713197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.713197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.127300 (E_RNA) where: Base-Base interactions energy: -205.685 where: short stacking energy: -116.883 Base-Backbone interact. energy: -0.730 local terms energy: -100.711912 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -30.051 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -296.530503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.530503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.864468 (E_RNA) where: Base-Base interactions energy: -193.262 where: short stacking energy: -107.679 Base-Backbone interact. energy: -0.096 local terms energy: -103.505540 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -27.394 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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -280.899504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.899504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.065257 (E_RNA) where: Base-Base interactions energy: -178.472 where: short stacking energy: -97.591 Base-Backbone interact. energy: -0.615 local terms energy: -101.978315 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -283.930017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.930017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.160969 (E_RNA) where: Base-Base interactions energy: -186.028 where: short stacking energy: -102.048 Base-Backbone interact. energy: -0.072 local terms energy: -98.060799 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -279.236613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.236613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.327290 (E_RNA) where: Base-Base interactions energy: -190.586 where: short stacking energy: -100.803 Base-Backbone interact. energy: -0.445 local terms energy: -88.295479 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -279.505479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.505479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.177063 (E_RNA) where: Base-Base interactions energy: -179.288 where: short stacking energy: -104.237 Base-Backbone interact. energy: -0.492 local terms energy: -100.397519 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -30.637 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: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -254.526063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.526063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.894852 (E_RNA) where: Base-Base interactions energy: -160.611 where: short stacking energy: -81.150 Base-Backbone interact. energy: -0.179 local terms energy: -94.104907 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -245.498708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.498708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.069763 (E_RNA) where: Base-Base interactions energy: -153.711 where: short stacking energy: -88.625 Base-Backbone interact. energy: -0.292 local terms energy: -92.066103 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -313.731638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.731638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.049435 (E_RNA) where: Base-Base interactions energy: -200.493 where: short stacking energy: -108.983 Base-Backbone interact. energy: -0.524 local terms energy: -113.032751 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -30.476 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: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -310.633650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.633650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.715417 (E_RNA) where: Base-Base interactions energy: -201.393 where: short stacking energy: -112.592 Base-Backbone interact. energy: -0.715 local terms energy: -108.608155 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -304.971111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.971111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.993075 (E_RNA) where: Base-Base interactions energy: -198.850 where: short stacking energy: -105.777 Base-Backbone interact. energy: -1.094 local terms energy: -105.048574 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -293.728325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.728325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.764541 (E_RNA) where: Base-Base interactions energy: -193.848 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.507 local terms energy: -99.409846 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -30.868 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -288.393225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.393225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.497534 (E_RNA) where: Base-Base interactions energy: -187.712 where: short stacking energy: -97.915 Base-Backbone interact. energy: -0.684 local terms energy: -100.101523 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -293.185994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.185994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.339654 (E_RNA) where: Base-Base interactions energy: -185.227 where: short stacking energy: -108.620 Base-Backbone interact. energy: -0.743 local terms energy: -107.369798 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -287.814642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.814642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.986048 (E_RNA) where: Base-Base interactions energy: -196.077 where: short stacking energy: -108.355 Base-Backbone interact. energy: 0.542 local terms energy: -92.450846 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -259.112536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.112536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.191650 (E_RNA) where: Base-Base interactions energy: -168.071 where: short stacking energy: -89.828 Base-Backbone interact. energy: -0.652 local terms energy: -90.468979 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -246.828363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.828363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.467816 (E_RNA) where: Base-Base interactions energy: -164.202 where: short stacking energy: -88.712 Base-Backbone interact. energy: 0.889 local terms energy: -84.155237 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -18.142 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -253.661422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.661422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.719081 (E_RNA) where: Base-Base interactions energy: -168.091 where: short stacking energy: -85.657 Base-Backbone interact. energy: -0.158 local terms energy: -85.469265 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -327.068562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.068562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.137405 (E_RNA) where: Base-Base interactions energy: -211.281 where: short stacking energy: -116.431 Base-Backbone interact. energy: -1.454 local terms energy: -114.402390 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -30.631 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: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -327.496939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.496939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.676844 (E_RNA) where: Base-Base interactions energy: -216.752 where: short stacking energy: -126.685 Base-Backbone interact. energy: -1.029 local terms energy: -109.895139 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -28.176 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: 92 Temperature: 1.000000 Total energy: -312.837594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.837594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.989199 (E_RNA) where: Base-Base interactions energy: -204.877 where: short stacking energy: -109.235 Base-Backbone interact. energy: -0.613 local terms energy: -107.499385 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -291.421318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.421318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.551240 (E_RNA) where: Base-Base interactions energy: -188.271 where: short stacking energy: -107.454 Base-Backbone interact. energy: 0.402 local terms energy: -103.681859 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -26.751 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: 92 Temperature: 1.100000 Total energy: -278.499529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.499529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.691770 (E_RNA) where: Base-Base interactions energy: -180.823 where: short stacking energy: -92.542 Base-Backbone interact. energy: -0.400 local terms energy: -97.468556 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -21.794 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: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -284.513159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.513159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.641204 (E_RNA) where: Base-Base interactions energy: -184.544 where: short stacking energy: -101.802 Base-Backbone interact. energy: -1.902 local terms energy: -101.195378 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -273.108922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.108922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.526516 (E_RNA) where: Base-Base interactions energy: -178.194 where: short stacking energy: -98.379 Base-Backbone interact. energy: -0.203 local terms energy: -95.130236 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -24.747 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: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -267.671183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.671183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.984817 (E_RNA) where: Base-Base interactions energy: -175.626 where: short stacking energy: -101.281 Base-Backbone interact. energy: -0.760 local terms energy: -91.598744 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -262.919918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.919918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.165850 (E_RNA) where: Base-Base interactions energy: -172.820 where: short stacking energy: -89.331 Base-Backbone interact. energy: -0.617 local terms energy: -89.729305 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -27.746 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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -261.004381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.004381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.162057 (E_RNA) where: Base-Base interactions energy: -168.829 where: short stacking energy: -93.524 Base-Backbone interact. energy: -0.294 local terms energy: -92.038432 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -28.652 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: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -313.206479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.206479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.084308 (E_RNA) where: Base-Base interactions energy: -197.806 where: short stacking energy: -109.977 Base-Backbone interact. energy: -0.032 local terms energy: -117.245740 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -314.213403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.213403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.341589 (E_RNA) where: Base-Base interactions energy: -195.533 where: short stacking energy: -106.081 Base-Backbone interact. energy: -1.875 local terms energy: -116.933172 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -29.843 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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -309.772001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.772001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.964237 (E_RNA) where: Base-Base interactions energy: -203.868 where: short stacking energy: -111.159 Base-Backbone interact. energy: -0.504 local terms energy: -105.592345 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -291.357546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.357546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.448217 (E_RNA) where: Base-Base interactions energy: -189.539 where: short stacking energy: -104.575 Base-Backbone interact. energy: -0.454 local terms energy: -101.454843 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -291.839380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.839380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.002013 (E_RNA) where: Base-Base interactions energy: -188.294 where: short stacking energy: -101.449 Base-Backbone interact. energy: -1.258 local terms energy: -102.449807 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -26.771 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: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -281.232079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.232079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.676474 (E_RNA) where: Base-Base interactions energy: -183.377 where: short stacking energy: -103.809 Base-Backbone interact. energy: -0.006 local terms energy: -98.293674 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -276.727703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.727703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.324839 (E_RNA) where: Base-Base interactions energy: -180.143 where: short stacking energy: -97.579 Base-Backbone interact. energy: -0.030 local terms energy: -99.151694 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 2.597 (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: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -270.118917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.118917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.534181 (E_RNA) where: Base-Base interactions energy: -177.366 where: short stacking energy: -102.098 Base-Backbone interact. energy: -0.698 local terms energy: -92.470389 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -258.103823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.103823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.327172 (E_RNA) where: Base-Base interactions energy: -165.646 where: short stacking energy: -89.773 Base-Backbone interact. energy: -0.099 local terms energy: -92.582123 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -22.925 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: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -264.921289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.921289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.963011 (E_RNA) where: Base-Base interactions energy: -174.346 where: short stacking energy: -99.028 Base-Backbone interact. energy: -0.351 local terms energy: -90.266293 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -23.506 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: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -320.372624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.372624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.706114 (E_RNA) where: Base-Base interactions energy: -204.865 where: short stacking energy: -124.337 Base-Backbone interact. energy: -0.336 local terms energy: -115.505647 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -324.483298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.483298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.061563 (E_RNA) where: Base-Base interactions energy: -214.695 where: short stacking energy: -118.182 Base-Backbone interact. energy: -0.885 local terms energy: -109.481331 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -315.255980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.255980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.434359 (E_RNA) where: Base-Base interactions energy: -209.531 where: short stacking energy: -106.437 Base-Backbone interact. energy: -0.045 local terms energy: -105.857475 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -27.304 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: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -294.743054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.743054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.839640 (E_RNA) where: Base-Base interactions energy: -189.283 where: short stacking energy: -106.593 Base-Backbone interact. energy: -1.658 local terms energy: -103.898531 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -29.688 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -288.838276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.838276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.882655 (E_RNA) where: Base-Base interactions energy: -191.359 where: short stacking energy: -102.689 Base-Backbone interact. energy: -0.051 local terms energy: -97.473227 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -275.611052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.611052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.696314 (E_RNA) where: Base-Base interactions energy: -178.660 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.106 local terms energy: -96.930268 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -26.174 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: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -283.804910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.804910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.982219 (E_RNA) where: Base-Base interactions energy: -191.606 where: short stacking energy: -108.639 Base-Backbone interact. energy: -0.167 local terms energy: -92.209164 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -25.476 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: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -262.147568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.147568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.028552 (E_RNA) where: Base-Base interactions energy: -173.545 where: short stacking energy: -88.647 Base-Backbone interact. energy: -0.280 local terms energy: -92.203330 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -274.251854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.251854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.280316 (E_RNA) where: Base-Base interactions energy: -177.701 where: short stacking energy: -95.862 Base-Backbone interact. energy: -0.903 local terms energy: -95.676713 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -259.972673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.972673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.294112 (E_RNA) where: Base-Base interactions energy: -169.929 where: short stacking energy: -98.230 Base-Backbone interact. energy: -1.893 local terms energy: -88.472250 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -24.698 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: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -321.638913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.638913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.770701 (E_RNA) where: Base-Base interactions energy: -210.257 where: short stacking energy: -126.809 Base-Backbone interact. energy: -0.041 local terms energy: -111.472649 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -310.794169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.794169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.822936 (E_RNA) where: Base-Base interactions energy: -203.101 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.010 local terms energy: -107.712504 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -307.482931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.482931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.775369 (E_RNA) where: Base-Base interactions energy: -197.497 where: short stacking energy: -108.948 Base-Backbone interact. energy: -1.308 local terms energy: -108.969860 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -291.979148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.979148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.350279 (E_RNA) where: Base-Base interactions energy: -195.414 where: short stacking energy: -109.563 Base-Backbone interact. energy: -0.067 local terms energy: -96.869144 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -281.732791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.732791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.804954 (E_RNA) where: Base-Base interactions energy: -176.831 where: short stacking energy: -96.362 Base-Backbone interact. energy: -0.996 local terms energy: -103.978137 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -21.380 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: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -289.111520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.111520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.204329 (E_RNA) where: Base-Base interactions energy: -192.728 where: short stacking energy: -109.332 Base-Backbone interact. energy: -0.049 local terms energy: -96.427639 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -271.343940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.343940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.433575 (E_RNA) where: Base-Base interactions energy: -176.450 where: short stacking energy: -96.242 Base-Backbone interact. energy: 0.531 local terms energy: -95.514544 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -26.177 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: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -267.727881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.727881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.128605 (E_RNA) where: Base-Base interactions energy: -170.041 where: short stacking energy: -86.228 Base-Backbone interact. energy: -0.100 local terms energy: -97.988013 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -18.947 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: 95 Temperature: 1.300000 Total energy: -258.932367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.932367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.138300 (E_RNA) where: Base-Base interactions energy: -167.433 where: short stacking energy: -103.493 Base-Backbone interact. energy: -0.641 local terms energy: -93.063858 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -249.180423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.180423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.826690 (E_RNA) where: Base-Base interactions energy: -165.417 where: short stacking energy: -89.128 Base-Backbone interact. energy: 0.381 local terms energy: -84.790753 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -22.406 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -332.631446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.631446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.887310 (E_RNA) where: Base-Base interactions energy: -217.111 where: short stacking energy: -120.388 Base-Backbone interact. energy: -1.023 local terms energy: -114.753070 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -33.533 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: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -322.045037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.045037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.074152 (E_RNA) where: Base-Base interactions energy: -216.627 where: short stacking energy: -113.436 Base-Backbone interact. energy: -0.554 local terms energy: -104.893437 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -317.220983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.220983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.328209 (E_RNA) where: Base-Base interactions energy: -213.648 where: short stacking energy: -120.525 Base-Backbone interact. energy: -1.151 local terms energy: -102.529378 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -296.959226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.959226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.166615 (E_RNA) where: Base-Base interactions energy: -194.298 where: short stacking energy: -100.753 Base-Backbone interact. energy: -0.003 local terms energy: -102.864978 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -296.729762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.729762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.147475 (E_RNA) where: Base-Base interactions energy: -189.331 where: short stacking energy: -106.935 Base-Backbone interact. energy: -0.055 local terms energy: -107.761508 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -31.555 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: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -279.724517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.724517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.112505 (E_RNA) where: Base-Base interactions energy: -176.401 where: short stacking energy: -96.069 Base-Backbone interact. energy: -0.369 local terms energy: -103.342335 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -26.902 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: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -270.180117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.180117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.446428 (E_RNA) where: Base-Base interactions energy: -175.470 where: short stacking energy: -93.651 Base-Backbone interact. energy: -1.088 local terms energy: -93.888311 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -22.383 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: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -261.882025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.882025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.211028 (E_RNA) where: Base-Base interactions energy: -166.615 where: short stacking energy: -81.293 Base-Backbone interact. energy: -0.885 local terms energy: -94.710679 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -21.729 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: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -276.628818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.628818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.056769 (E_RNA) where: Base-Base interactions energy: -180.260 where: short stacking energy: -95.964 Base-Backbone interact. energy: -0.615 local terms energy: -96.182722 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -28.918 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: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -265.513481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.513481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.549925 (E_RNA) where: Base-Base interactions energy: -169.059 where: short stacking energy: -87.195 Base-Backbone interact. energy: -0.627 local terms energy: -98.864479 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 3.036 (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: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -324.137479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.137479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.598773 (E_RNA) where: Base-Base interactions energy: -212.456 where: short stacking energy: -114.359 Base-Backbone interact. energy: -0.631 local terms energy: -111.512045 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -313.359826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.359826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.028663 (E_RNA) where: Base-Base interactions energy: -208.592 where: short stacking energy: -112.239 Base-Backbone interact. energy: -0.903 local terms energy: -104.533868 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -29.047 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: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -309.400754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.400754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.407034 (E_RNA) where: Base-Base interactions energy: -206.914 where: short stacking energy: -108.592 Base-Backbone interact. energy: -0.165 local terms energy: -102.327702 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -297.258693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.258693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.410571 (E_RNA) where: Base-Base interactions energy: -188.909 where: short stacking energy: -100.008 Base-Backbone interact. energy: -0.623 local terms energy: -107.878056 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -292.699735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.699735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.811540 (E_RNA) where: Base-Base interactions energy: -188.413 where: short stacking energy: -105.869 Base-Backbone interact. energy: -0.368 local terms energy: -104.029956 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -23.676 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: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -280.236125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.236125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.439823 (E_RNA) where: Base-Base interactions energy: -179.194 where: short stacking energy: -92.642 Base-Backbone interact. energy: -0.093 local terms energy: -101.152946 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -22.846 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: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -273.017121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.017121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.095718 (E_RNA) where: Base-Base interactions energy: -174.603 where: short stacking energy: -92.707 Base-Backbone interact. energy: -0.680 local terms energy: -97.813526 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -260.093421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.093421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.264950 (E_RNA) where: Base-Base interactions energy: -170.293 where: short stacking energy: -96.759 Base-Backbone interact. energy: -1.354 local terms energy: -89.618185 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -253.592368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.592368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.022808 (E_RNA) where: Base-Base interactions energy: -159.371 where: short stacking energy: -78.403 Base-Backbone interact. energy: -0.156 local terms energy: -94.495739 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -232.433221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.433221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.692900 (E_RNA) where: Base-Base interactions energy: -152.781 where: short stacking energy: -83.359 Base-Backbone interact. energy: -0.085 local terms energy: -86.827005 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -319.976774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.976774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.131518 (E_RNA) where: Base-Base interactions energy: -196.298 where: short stacking energy: -108.339 Base-Backbone interact. energy: -2.482 local terms energy: -121.352270 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -33.497 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: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -313.018170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.018170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.286696 (E_RNA) where: Base-Base interactions energy: -206.809 where: short stacking energy: -102.996 Base-Backbone interact. energy: -0.625 local terms energy: -105.852848 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -307.710573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.710573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.955884 (E_RNA) where: Base-Base interactions energy: -194.769 where: short stacking energy: -102.804 Base-Backbone interact. energy: -0.306 local terms energy: -112.881146 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -28.547 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -299.728322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.728322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.880080 (E_RNA) where: Base-Base interactions energy: -196.938 where: short stacking energy: -113.168 Base-Backbone interact. energy: -0.747 local terms energy: -102.194562 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -27.136 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -283.783578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.783578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.874641 (E_RNA) where: Base-Base interactions energy: -181.221 where: short stacking energy: -87.767 Base-Backbone interact. energy: -0.019 local terms energy: -102.634181 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -21.352 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: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -285.501814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.501814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.561036 (E_RNA) where: Base-Base interactions energy: -182.997 where: short stacking energy: -108.801 Base-Backbone interact. energy: -0.896 local terms energy: -101.668055 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -28.921 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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -265.717159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.717159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.736213 (E_RNA) where: Base-Base interactions energy: -180.358 where: short stacking energy: -91.252 Base-Backbone interact. energy: -0.247 local terms energy: -85.132186 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -20.101 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: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -268.741020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.741020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.791856 (E_RNA) where: Base-Base interactions energy: -185.725 where: short stacking energy: -99.454 Base-Backbone interact. energy: -0.153 local terms energy: -82.913665 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -7.916 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -263.874299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.874299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.108963 (E_RNA) where: Base-Base interactions energy: -166.610 where: short stacking energy: -89.101 Base-Backbone interact. energy: -0.637 local terms energy: -96.861735 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -22.560 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: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -260.138786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.138786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.284470 (E_RNA) where: Base-Base interactions energy: -166.726 where: short stacking energy: -90.933 Base-Backbone interact. energy: -0.023 local terms energy: -93.534924 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -324.150345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.150345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.226421 (E_RNA) where: Base-Base interactions energy: -208.830 where: short stacking energy: -114.702 Base-Backbone interact. energy: -0.041 local terms energy: -115.354952 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -33.158 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -310.940311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.940311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.976080 (E_RNA) where: Base-Base interactions energy: -209.308 where: short stacking energy: -112.213 Base-Backbone interact. energy: -0.375 local terms energy: -101.292794 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -313.365354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.365354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.911957 (E_RNA) where: Base-Base interactions energy: -200.602 where: short stacking energy: -111.934 Base-Backbone interact. energy: -0.615 local terms energy: -112.694807 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -298.036370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.036370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.245652 (E_RNA) where: Base-Base interactions energy: -195.292 where: short stacking energy: -109.903 Base-Backbone interact. energy: -0.701 local terms energy: -102.252840 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -298.300043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.300043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.527232 (E_RNA) where: Base-Base interactions energy: -198.758 where: short stacking energy: -102.568 Base-Backbone interact. energy: 3.629 local terms energy: -103.398579 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -287.299279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.299279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.253491 (E_RNA) where: Base-Base interactions energy: -188.787 where: short stacking energy: -102.790 Base-Backbone interact. energy: -0.189 local terms energy: -101.277315 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -280.788421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.788421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.014064 (E_RNA) where: Base-Base interactions energy: -193.070 where: short stacking energy: -111.397 Base-Backbone interact. energy: -0.950 local terms energy: -86.993607 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -24.077 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: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -272.149513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.149513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.503270 (E_RNA) where: Base-Base interactions energy: -182.337 where: short stacking energy: -93.221 Base-Backbone interact. energy: 0.846 local terms energy: -91.012355 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -21.949 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: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -260.208180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.208180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.240711 (E_RNA) where: Base-Base interactions energy: -172.421 where: short stacking energy: -90.865 Base-Backbone interact. energy: -0.553 local terms energy: -87.267002 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -249.616700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.616700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.671112 (E_RNA) where: Base-Base interactions energy: -170.754 where: short stacking energy: -90.716 Base-Backbone interact. energy: -0.021 local terms energy: -78.895844 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -315.900286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.900286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.002394 (E_RNA) where: Base-Base interactions energy: -207.105 where: short stacking energy: -116.131 Base-Backbone interact. energy: -0.041 local terms energy: -108.856008 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -25.854 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: 100 Temperature: 0.950000 Total energy: -315.910062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.910062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.287130 (E_RNA) where: Base-Base interactions energy: -206.527 where: short stacking energy: -107.356 Base-Backbone interact. energy: -1.951 local terms energy: -107.809383 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -30.818 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: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -313.764920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.764920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.940798 (E_RNA) where: Base-Base interactions energy: -202.003 where: short stacking energy: -118.381 Base-Backbone interact. energy: -0.090 local terms energy: -111.847967 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -291.603245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.603245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.216366 (E_RNA) where: Base-Base interactions energy: -186.187 where: short stacking energy: -100.003 Base-Backbone interact. energy: -0.418 local terms energy: -105.610761 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -26.119 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: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -293.572064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.572064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.725492 (E_RNA) where: Base-Base interactions energy: -193.269 where: short stacking energy: -103.440 Base-Backbone interact. energy: -0.033 local terms energy: -102.423458 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -281.325815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.325815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.535612 (E_RNA) where: Base-Base interactions energy: -186.488 where: short stacking energy: -106.278 Base-Backbone interact. energy: -0.076 local terms energy: -94.971665 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -271.120766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.120766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.839822 (E_RNA) where: Base-Base interactions energy: -173.127 where: short stacking energy: -95.801 Base-Backbone interact. energy: -0.139 local terms energy: -101.573299 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 3.719 (S_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: 100 Temperature: 1.250000 Total energy: -261.718563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.718563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.003720 (E_RNA) where: Base-Base interactions energy: -174.030 where: short stacking energy: -92.720 Base-Backbone interact. energy: 0.317 local terms energy: -88.291536 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -241.613966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.613966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.799741 (E_RNA) where: Base-Base interactions energy: -163.955 where: short stacking energy: -86.807 Base-Backbone interact. energy: -0.051 local terms energy: -77.792860 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -21.038 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: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -241.812964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.812964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.076182 (E_RNA) where: Base-Base interactions energy: -141.708 where: short stacking energy: -70.533 Base-Backbone interact. energy: -1.264 local terms energy: -99.103749 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -309.217046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.217046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.502754 (E_RNA) where: Base-Base interactions energy: -201.138 where: short stacking energy: -117.753 Base-Backbone interact. energy: -0.561 local terms energy: -107.803331 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -31.330 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: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -322.864983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.864983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.373482 (E_RNA) where: Base-Base interactions energy: -208.215 where: short stacking energy: -110.594 Base-Backbone interact. energy: -0.079 local terms energy: -115.078974 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -307.119597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.119597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.333395 (E_RNA) where: Base-Base interactions energy: -195.539 where: short stacking energy: -110.415 Base-Backbone interact. energy: -0.607 local terms energy: -111.187726 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -301.613853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.613853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.669408 (E_RNA) where: Base-Base interactions energy: -194.342 where: short stacking energy: -105.527 Base-Backbone interact. energy: -0.211 local terms energy: -107.115840 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -274.151227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.151227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.236853 (E_RNA) where: Base-Base interactions energy: -185.467 where: short stacking energy: -96.569 Base-Backbone interact. energy: -0.390 local terms energy: -88.379751 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -17.598 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: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -281.147884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.147884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.752831 (E_RNA) where: Base-Base interactions energy: -179.572 where: short stacking energy: -94.567 Base-Backbone interact. energy: -0.461 local terms energy: -101.720334 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -25.001 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: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -275.404250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.404250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.481187 (E_RNA) where: Base-Base interactions energy: -180.558 where: short stacking energy: -92.709 Base-Backbone interact. energy: -1.600 local terms energy: -93.322814 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -269.717950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.717950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.010821 (E_RNA) where: Base-Base interactions energy: -168.033 where: short stacking energy: -94.902 Base-Backbone interact. energy: -1.194 local terms energy: -100.784616 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -23.776 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: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -270.777551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.777551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.826077 (E_RNA) where: Base-Base interactions energy: -177.675 where: short stacking energy: -101.953 Base-Backbone interact. energy: -0.109 local terms energy: -93.041989 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -254.906179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.906179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.922596 (E_RNA) where: Base-Base interactions energy: -164.322 where: short stacking energy: -78.976 Base-Backbone interact. energy: -0.059 local terms energy: -90.542065 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -23.765 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: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -315.347348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.347348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.971375 (E_RNA) where: Base-Base interactions energy: -202.040 where: short stacking energy: -116.457 Base-Backbone interact. energy: -0.034 local terms energy: -113.897190 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -29.979 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: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -308.228168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.228168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.275561 (E_RNA) where: Base-Base interactions energy: -200.743 where: short stacking energy: -115.475 Base-Backbone interact. energy: -0.278 local terms energy: -107.255038 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -309.840219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.840219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.294598 (E_RNA) where: Base-Base interactions energy: -203.091 where: short stacking energy: -120.087 Base-Backbone interact. energy: -1.979 local terms energy: -105.224351 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -287.059223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.059223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.538073 (E_RNA) where: Base-Base interactions energy: -182.313 where: short stacking energy: -97.229 Base-Backbone interact. energy: -0.086 local terms energy: -105.139129 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -23.106 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: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -290.383473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.383473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.527128 (E_RNA) where: Base-Base interactions energy: -191.794 where: short stacking energy: -100.741 Base-Backbone interact. energy: -0.216 local terms energy: -98.517343 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -265.188340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.188340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.282792 (E_RNA) where: Base-Base interactions energy: -169.202 where: short stacking energy: -80.637 Base-Backbone interact. energy: -0.910 local terms energy: -95.171539 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -18.686 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: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -274.428410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.428410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.573722 (E_RNA) where: Base-Base interactions energy: -180.534 where: short stacking energy: -95.481 Base-Backbone interact. energy: -0.786 local terms energy: -93.253095 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -281.325865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.325865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.829044 (E_RNA) where: Base-Base interactions energy: -189.601 where: short stacking energy: -99.902 Base-Backbone interact. energy: -0.757 local terms energy: -91.470710 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -255.884992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.884992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.237112 (E_RNA) where: Base-Base interactions energy: -168.626 where: short stacking energy: -90.513 Base-Backbone interact. energy: 0.827 local terms energy: -88.437669 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -10.176 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -25.310 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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -251.367463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.367463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.221918 (E_RNA) where: Base-Base interactions energy: -164.433 where: short stacking energy: -91.466 Base-Backbone interact. energy: -0.422 local terms energy: -87.367202 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -20.496 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: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -316.113656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.113656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.442724 (E_RNA) where: Base-Base interactions energy: -202.861 where: short stacking energy: -118.158 Base-Backbone interact. energy: -0.609 local terms energy: -112.972622 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -27.926 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -318.345702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.345702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.540959 (E_RNA) where: Base-Base interactions energy: -207.497 where: short stacking energy: -122.438 Base-Backbone interact. energy: -0.158 local terms energy: -110.885314 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -305.155296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.155296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.272961 (E_RNA) where: Base-Base interactions energy: -206.985 where: short stacking energy: -106.054 Base-Backbone interact. energy: -0.568 local terms energy: -97.720410 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -281.968407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.968407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.145305 (E_RNA) where: Base-Base interactions energy: -190.121 where: short stacking energy: -99.457 Base-Backbone interact. energy: -1.310 local terms energy: -90.714696 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -287.255627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.255627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.331945 (E_RNA) where: Base-Base interactions energy: -185.692 where: short stacking energy: -97.337 Base-Backbone interact. energy: -1.283 local terms energy: -100.356760 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -277.108458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.108458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.207624 (E_RNA) where: Base-Base interactions energy: -181.829 where: short stacking energy: -95.319 Base-Backbone interact. energy: -0.697 local terms energy: -94.681315 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -281.790675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.790675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.998542 (E_RNA) where: Base-Base interactions energy: -176.702 where: short stacking energy: -101.032 Base-Backbone interact. energy: 0.854 local terms energy: -106.150369 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -25.907 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: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -264.003370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.003370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.398583 (E_RNA) where: Base-Base interactions energy: -162.378 where: short stacking energy: -95.586 Base-Backbone interact. energy: -0.864 local terms energy: -101.156873 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -261.398112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.398112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.526644 (E_RNA) where: Base-Base interactions energy: -163.190 where: short stacking energy: -87.351 Base-Backbone interact. energy: 1.315 local terms energy: -99.651347 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -238.296815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.296815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.679513 (E_RNA) where: Base-Base interactions energy: -152.532 where: short stacking energy: -90.272 Base-Backbone interact. energy: -0.484 local terms energy: -85.662999 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -326.095928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.095928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.541236 (E_RNA) where: Base-Base interactions energy: -209.123 where: short stacking energy: -118.328 Base-Backbone interact. energy: -0.826 local terms energy: -116.592611 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -30.145 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: 104 Temperature: 0.950000 Total energy: -295.160654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.160654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.356577 (E_RNA) where: Base-Base interactions energy: -188.191 where: short stacking energy: -99.442 Base-Backbone interact. energy: -0.287 local terms energy: -107.878317 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -30.344 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: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -311.072755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.072755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.684180 (E_RNA) where: Base-Base interactions energy: -194.758 where: short stacking energy: -103.843 Base-Backbone interact. energy: -2.085 local terms energy: -114.840475 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -308.560385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.560385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.117000 (E_RNA) where: Base-Base interactions energy: -197.441 where: short stacking energy: -111.502 Base-Backbone interact. energy: -0.373 local terms energy: -111.303543 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -294.407078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.407078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.509178 (E_RNA) where: Base-Base interactions energy: -195.089 where: short stacking energy: -105.937 Base-Backbone interact. energy: -0.638 local terms energy: -98.782805 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -25.870 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: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -260.047005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.047005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.572018 (E_RNA) where: Base-Base interactions energy: -171.249 where: short stacking energy: -89.456 Base-Backbone interact. energy: -2.048 local terms energy: -87.274451 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -273.260867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.260867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.588678 (E_RNA) where: Base-Base interactions energy: -185.264 where: short stacking energy: -105.413 Base-Backbone interact. energy: -0.098 local terms energy: -88.226593 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -246.725708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.725708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.912864 (E_RNA) where: Base-Base interactions energy: -159.257 where: short stacking energy: -86.153 Base-Backbone interact. energy: -0.116 local terms energy: -87.539298 where: bonds (distance) C4'-P energy: -10.430 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -244.886543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.886543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.177430 (E_RNA) where: Base-Base interactions energy: -165.451 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.578 local terms energy: -79.148239 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -251.119407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.119407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.188892 (E_RNA) where: Base-Base interactions energy: -164.983 where: short stacking energy: -91.357 Base-Backbone interact. energy: -0.045 local terms energy: -86.161005 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -22.118 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: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -331.690478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.690478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.730908 (E_RNA) where: Base-Base interactions energy: -218.465 where: short stacking energy: -126.032 Base-Backbone interact. energy: -0.043 local terms energy: -113.223105 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -318.085071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.085071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.324766 (E_RNA) where: Base-Base interactions energy: -205.706 where: short stacking energy: -122.627 Base-Backbone interact. energy: -0.157 local terms energy: -112.461313 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -32.601 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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -295.937453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.937453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.368761 (E_RNA) where: Base-Base interactions energy: -196.291 where: short stacking energy: -109.988 Base-Backbone interact. energy: -0.100 local terms energy: -99.977703 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -296.029125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.029125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.436578 (E_RNA) where: Base-Base interactions energy: -194.387 where: short stacking energy: -104.782 Base-Backbone interact. energy: -1.016 local terms energy: -101.033866 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -290.666613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.666613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.813666 (E_RNA) where: Base-Base interactions energy: -194.333 where: short stacking energy: -100.082 Base-Backbone interact. energy: -0.913 local terms energy: -95.568276 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -28.863 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: 105 Temperature: 1.150000 Total energy: -277.781529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.781529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.840122 (E_RNA) where: Base-Base interactions energy: -176.049 where: short stacking energy: -95.085 Base-Backbone interact. energy: -0.843 local terms energy: -100.948629 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -25.348 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: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -270.692651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.692651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.089488 (E_RNA) where: Base-Base interactions energy: -183.034 where: short stacking energy: -95.962 Base-Backbone interact. energy: -1.123 local terms energy: -88.932626 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -269.382421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.382421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.034507 (E_RNA) where: Base-Base interactions energy: -168.316 where: short stacking energy: -96.734 Base-Backbone interact. energy: -0.356 local terms energy: -101.362673 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -260.220372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.220372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.110338 (E_RNA) where: Base-Base interactions energy: -188.009 where: short stacking energy: -110.563 Base-Backbone interact. energy: -0.756 local terms energy: -72.345598 where: bonds (distance) C4'-P energy: -2.295 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -247.368252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.368252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.938197 (E_RNA) where: Base-Base interactions energy: -157.444 where: short stacking energy: -83.943 Base-Backbone interact. energy: 0.394 local terms energy: -90.888230 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -22.677 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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -332.759873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.759873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.971344 (E_RNA) where: Base-Base interactions energy: -217.569 where: short stacking energy: -125.826 Base-Backbone interact. energy: -1.181 local terms energy: -114.221381 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -33.308 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: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -307.880793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.880793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.108948 (E_RNA) where: Base-Base interactions energy: -201.448 where: short stacking energy: -120.762 Base-Backbone interact. energy: -0.577 local terms energy: -106.084469 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -29.690 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: 106 Temperature: 1.000000 Total energy: -312.336269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.336269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.384369 (E_RNA) where: Base-Base interactions energy: -193.270 where: short stacking energy: -107.758 Base-Backbone interact. energy: -0.498 local terms energy: -118.616278 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -295.421407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.421407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.436049 (E_RNA) where: Base-Base interactions energy: -199.723 where: short stacking energy: -113.503 Base-Backbone interact. energy: -2.900 local terms energy: -92.812808 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -304.361378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.361378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.462668 (E_RNA) where: Base-Base interactions energy: -191.128 where: short stacking energy: -107.390 Base-Backbone interact. energy: -0.842 local terms energy: -112.492914 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -287.714732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.714732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.757469 (E_RNA) where: Base-Base interactions energy: -183.711 where: short stacking energy: -103.938 Base-Backbone interact. energy: -0.123 local terms energy: -103.923397 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -277.700519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.700519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.740188 (E_RNA) where: Base-Base interactions energy: -184.950 where: short stacking energy: -109.322 Base-Backbone interact. energy: -1.669 local terms energy: -91.120796 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -269.966642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.966642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.068784 (E_RNA) where: Base-Base interactions energy: -177.879 where: short stacking energy: -97.402 Base-Backbone interact. energy: -0.651 local terms energy: -91.538715 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -9.869 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -249.618525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.618525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.687985 (E_RNA) where: Base-Base interactions energy: -158.500 where: short stacking energy: -90.952 Base-Backbone interact. energy: -0.548 local terms energy: -91.639486 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -27.603 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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -243.851754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.851754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.220571 (E_RNA) where: Base-Base interactions energy: -154.748 where: short stacking energy: -85.032 Base-Backbone interact. energy: 0.178 local terms energy: -89.650611 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -313.843429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.843429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.855687 (E_RNA) where: Base-Base interactions energy: -207.029 where: short stacking energy: -113.112 Base-Backbone interact. energy: -0.720 local terms energy: -106.106402 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -301.354580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.354580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.456585 (E_RNA) where: Base-Base interactions energy: -199.691 where: short stacking energy: -114.709 Base-Backbone interact. energy: -1.172 local terms energy: -100.593457 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -304.467474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.467474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.530282 (E_RNA) where: Base-Base interactions energy: -200.797 where: short stacking energy: -115.562 Base-Backbone interact. energy: -0.607 local terms energy: -103.126410 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -293.244322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.244322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.428808 (E_RNA) where: Base-Base interactions energy: -195.217 where: short stacking energy: -109.423 Base-Backbone interact. energy: -0.944 local terms energy: -97.267811 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -282.967965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.967965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.192776 (E_RNA) where: Base-Base interactions energy: -181.880 where: short stacking energy: -101.696 Base-Backbone interact. energy: 0.492 local terms energy: -101.805418 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -283.157665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.157665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.208088 (E_RNA) where: Base-Base interactions energy: -187.820 where: short stacking energy: -102.515 Base-Backbone interact. energy: -0.287 local terms energy: -95.101203 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -270.591228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.591228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.361951 (E_RNA) where: Base-Base interactions energy: -177.382 where: short stacking energy: -102.017 Base-Backbone interact. energy: -0.788 local terms energy: -93.191377 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -23.332 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: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -260.816969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.816969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.992796 (E_RNA) where: Base-Base interactions energy: -166.780 where: short stacking energy: -85.698 Base-Backbone interact. energy: -0.389 local terms energy: -93.824299 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -17.401 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: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -260.329081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.329081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.777656 (E_RNA) where: Base-Base interactions energy: -168.610 where: short stacking energy: -92.468 Base-Backbone interact. energy: -0.949 local terms energy: -91.219071 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -248.667293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.667293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.007733 (E_RNA) where: Base-Base interactions energy: -167.944 where: short stacking energy: -84.347 Base-Backbone interact. energy: -0.626 local terms energy: -80.438366 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -19.710 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: 108 Temperature: 0.900000 Total energy: -333.507414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.507414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.522113 (E_RNA) where: Base-Base interactions energy: -212.571 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.725 local terms energy: -120.225411 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -34.421 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: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -295.349350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.349350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.355293 (E_RNA) where: Base-Base interactions energy: -197.878 where: short stacking energy: -107.332 Base-Backbone interact. energy: -0.059 local terms energy: -97.418124 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -304.383598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.383598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.461225 (E_RNA) where: Base-Base interactions energy: -199.560 where: short stacking energy: -110.627 Base-Backbone interact. energy: -0.032 local terms energy: -104.868708 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -28.440 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -293.067829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.067829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.237181 (E_RNA) where: Base-Base interactions energy: -191.079 where: short stacking energy: -109.609 Base-Backbone interact. energy: -0.309 local terms energy: -101.848914 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -24.478 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -283.493907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.493907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.672798 (E_RNA) where: Base-Base interactions energy: -185.127 where: short stacking energy: -102.530 Base-Backbone interact. energy: -0.116 local terms energy: -98.429697 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -283.003625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.003625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.165915 (E_RNA) where: Base-Base interactions energy: -182.730 where: short stacking energy: -99.916 Base-Backbone interact. energy: -2.689 local terms energy: -97.747381 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -22.289 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: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -273.518235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.518235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.625577 (E_RNA) where: Base-Base interactions energy: -175.277 where: short stacking energy: -97.396 Base-Backbone interact. energy: -0.187 local terms energy: -98.161621 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -25.068 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: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -266.383763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.383763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.077205 (E_RNA) where: Base-Base interactions energy: -164.835 where: short stacking energy: -93.543 Base-Backbone interact. energy: -0.003 local terms energy: -102.239350 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -25.759 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: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -259.268520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.268520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.315787 (E_RNA) where: Base-Base interactions energy: -171.343 where: short stacking energy: -88.139 Base-Backbone interact. energy: -0.547 local terms energy: -87.426037 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -243.418390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.418390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.477268 (E_RNA) where: Base-Base interactions energy: -164.046 where: short stacking energy: -90.490 Base-Backbone interact. energy: -0.046 local terms energy: -79.385277 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -22.371 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: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -327.029801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.029801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.058267 (E_RNA) where: Base-Base interactions energy: -211.688 where: short stacking energy: -118.155 Base-Backbone interact. energy: -0.183 local terms energy: -115.187430 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -322.705660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.705660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.790334 (E_RNA) where: Base-Base interactions energy: -217.887 where: short stacking energy: -112.113 Base-Backbone interact. energy: -0.087 local terms energy: -104.816220 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -308.419511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.419511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.541588 (E_RNA) where: Base-Base interactions energy: -202.899 where: short stacking energy: -112.606 Base-Backbone interact. energy: -1.117 local terms energy: -104.524915 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -30.884 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: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -309.552548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.552548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.593869 (E_RNA) where: Base-Base interactions energy: -195.092 where: short stacking energy: -110.442 Base-Backbone interact. energy: -0.960 local terms energy: -113.541545 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -31.014 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -284.677716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.677716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.688996 (E_RNA) where: Base-Base interactions energy: -191.632 where: short stacking energy: -99.710 Base-Backbone interact. energy: -0.297 local terms energy: -92.759998 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -275.967254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.967254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.663562 (E_RNA) where: Base-Base interactions energy: -169.974 where: short stacking energy: -93.098 Base-Backbone interact. energy: -0.266 local terms energy: -106.423407 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -276.131937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.131937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.247979 (E_RNA) where: Base-Base interactions energy: -174.903 where: short stacking energy: -94.121 Base-Backbone interact. energy: -1.800 local terms energy: -99.544967 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -27.197 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: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -266.942743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.942743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.369303 (E_RNA) where: Base-Base interactions energy: -179.604 where: short stacking energy: -94.312 Base-Backbone interact. energy: -0.214 local terms energy: -87.551758 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -261.688912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.688912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.882209 (E_RNA) where: Base-Base interactions energy: -183.301 where: short stacking energy: -99.946 Base-Backbone interact. energy: -0.687 local terms energy: -77.894734 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -4.337 tors. eta vs tors. theta energy: -27.451 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: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -245.912016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.912016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.210400 (E_RNA) where: Base-Base interactions energy: -160.820 where: short stacking energy: -86.270 Base-Backbone interact. energy: -0.959 local terms energy: -84.431462 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -323.457288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.457288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.498861 (E_RNA) where: Base-Base interactions energy: -206.970 where: short stacking energy: -120.579 Base-Backbone interact. energy: -0.788 local terms energy: -115.741063 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -30.153 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: 110 Temperature: 0.950000 Total energy: -322.518548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.518548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.559784 (E_RNA) where: Base-Base interactions energy: -213.172 where: short stacking energy: -112.260 Base-Backbone interact. energy: 0.301 local terms energy: -109.688527 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -305.014785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.014785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.081447 (E_RNA) where: Base-Base interactions energy: -193.225 where: short stacking energy: -109.119 Base-Backbone interact. energy: -0.105 local terms energy: -111.750840 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -30.165 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: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -308.551543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.551543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.918275 (E_RNA) where: Base-Base interactions energy: -203.794 where: short stacking energy: -117.662 Base-Backbone interact. energy: -0.451 local terms energy: -104.673463 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -286.346203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.346203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.354795 (E_RNA) where: Base-Base interactions energy: -188.471 where: short stacking energy: -101.690 Base-Backbone interact. energy: -0.156 local terms energy: -97.727893 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -278.437851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.437851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.571948 (E_RNA) where: Base-Base interactions energy: -183.889 where: short stacking energy: -100.515 Base-Backbone interact. energy: -0.258 local terms energy: -95.424822 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -266.039155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.039155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.046988 (E_RNA) where: Base-Base interactions energy: -178.285 where: short stacking energy: -94.962 Base-Backbone interact. energy: -1.577 local terms energy: -86.184620 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -19.351 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: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -265.611758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.611758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.952471 (E_RNA) where: Base-Base interactions energy: -172.457 where: short stacking energy: -92.651 Base-Backbone interact. energy: -1.083 local terms energy: -92.411974 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -19.638 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: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -255.046267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.046267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.419345 (E_RNA) where: Base-Base interactions energy: -157.438 where: short stacking energy: -76.027 Base-Backbone interact. energy: -0.015 local terms energy: -97.966089 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -22.254 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: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -236.430431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.430431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.790893 (E_RNA) where: Base-Base interactions energy: -154.107 where: short stacking energy: -72.142 Base-Backbone interact. energy: -0.141 local terms energy: -82.542716 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -17.943 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -324.923816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.923816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.042389 (E_RNA) where: Base-Base interactions energy: -210.442 where: short stacking energy: -120.207 Base-Backbone interact. energy: -0.873 local terms energy: -113.726562 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -34.061 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -315.991227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.991227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.123321 (E_RNA) where: Base-Base interactions energy: -211.478 where: short stacking energy: -123.250 Base-Backbone interact. energy: -0.164 local terms energy: -104.481354 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -313.475582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.475582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.027147 (E_RNA) where: Base-Base interactions energy: -205.267 where: short stacking energy: -114.640 Base-Backbone interact. energy: -0.816 local terms energy: -107.943994 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -29.522 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: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -294.730752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.730752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.972347 (E_RNA) where: Base-Base interactions energy: -192.265 where: short stacking energy: -111.792 Base-Backbone interact. energy: -0.099 local terms energy: -102.608629 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -285.724560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.724560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.817369 (E_RNA) where: Base-Base interactions energy: -190.609 where: short stacking energy: -106.362 Base-Backbone interact. energy: -0.119 local terms energy: -95.089375 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -28.004 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: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -283.391809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.391809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.474517 (E_RNA) where: Base-Base interactions energy: -181.191 where: short stacking energy: -99.994 Base-Backbone interact. energy: -0.013 local terms energy: -102.269616 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -274.755462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.755462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.793879 (E_RNA) where: Base-Base interactions energy: -173.068 where: short stacking energy: -96.417 Base-Backbone interact. energy: -0.077 local terms energy: -101.649468 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -257.552725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.552725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.741387 (E_RNA) where: Base-Base interactions energy: -178.386 where: short stacking energy: -92.235 Base-Backbone interact. energy: -0.717 local terms energy: -78.639152 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -260.899511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.899511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.065939 (E_RNA) where: Base-Base interactions energy: -174.158 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.398 local terms energy: -86.509532 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -255.774823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.774823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.047523 (E_RNA) where: Base-Base interactions energy: -162.144 where: short stacking energy: -89.008 Base-Backbone interact. energy: 1.202 local terms energy: -95.105153 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -23.397 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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -322.179996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.179996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.419782 (E_RNA) where: Base-Base interactions energy: -206.418 where: short stacking energy: -118.562 Base-Backbone interact. energy: -2.070 local terms energy: -113.931665 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -28.365 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: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -320.971994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.971994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.180771 (E_RNA) where: Base-Base interactions energy: -211.205 where: short stacking energy: -121.474 Base-Backbone interact. energy: -0.569 local terms energy: -109.407518 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -28.899 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: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -293.606758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.606758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.638051 (E_RNA) where: Base-Base interactions energy: -192.604 where: short stacking energy: -108.016 Base-Backbone interact. energy: -0.411 local terms energy: -100.622719 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -26.136 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: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -315.768765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.768765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.913329 (E_RNA) where: Base-Base interactions energy: -210.549 where: short stacking energy: -113.299 Base-Backbone interact. energy: -1.574 local terms energy: -103.790563 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -292.746780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.746780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.746780 (E_RNA) where: Base-Base interactions energy: -188.245 where: short stacking energy: -103.698 Base-Backbone interact. energy: -1.843 local terms energy: -102.658947 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -27.746 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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -286.173285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.173285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.266189 (E_RNA) where: Base-Base interactions energy: -197.052 where: short stacking energy: -105.319 Base-Backbone interact. energy: -0.107 local terms energy: -89.107613 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -270.859997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.859997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.229629 (E_RNA) where: Base-Base interactions energy: -174.397 where: short stacking energy: -91.533 Base-Backbone interact. energy: -1.137 local terms energy: -95.695728 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -273.480452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.480452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.741336 (E_RNA) where: Base-Base interactions energy: -184.621 where: short stacking energy: -98.704 Base-Backbone interact. energy: -0.015 local terms energy: -89.105479 where: bonds (distance) C4'-P energy: -9.438 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -27.528 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: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -253.473370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.473370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.514982 (E_RNA) where: Base-Base interactions energy: -168.342 where: short stacking energy: -85.084 Base-Backbone interact. energy: -0.459 local terms energy: -84.713641 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -15.914 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: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -255.571877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.571877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.664683 (E_RNA) where: Base-Base interactions energy: -168.961 where: short stacking energy: -88.593 Base-Backbone interact. energy: -1.491 local terms energy: -85.212876 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -19.748 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -321.769545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.769545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.988810 (E_RNA) where: Base-Base interactions energy: -215.042 where: short stacking energy: -112.226 Base-Backbone interact. energy: -0.675 local terms energy: -106.272093 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -27.621 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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -308.378331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.378331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791553 (E_RNA) where: Base-Base interactions energy: -203.765 where: short stacking energy: -112.645 Base-Backbone interact. energy: -0.720 local terms energy: -104.306675 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -297.259977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.259977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.314494 (E_RNA) where: Base-Base interactions energy: -197.264 where: short stacking energy: -108.032 Base-Backbone interact. energy: -0.058 local terms energy: -99.992595 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -299.548856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.548856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.644859 (E_RNA) where: Base-Base interactions energy: -188.537 where: short stacking energy: -99.802 Base-Backbone interact. energy: -0.689 local terms energy: -110.419529 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -28.716 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: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -290.049040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.049040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.300765 (E_RNA) where: Base-Base interactions energy: -189.080 where: short stacking energy: -101.713 Base-Backbone interact. energy: -0.730 local terms energy: -100.490605 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -23.716 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: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -267.336564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.336564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.614773 (E_RNA) where: Base-Base interactions energy: -176.390 where: short stacking energy: -85.297 Base-Backbone interact. energy: -2.763 local terms energy: -88.461792 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -20.562 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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -280.724743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.724743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.762956 (E_RNA) where: Base-Base interactions energy: -185.804 where: short stacking energy: -96.203 Base-Backbone interact. energy: -0.436 local terms energy: -94.522746 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -260.494899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.494899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.587620 (E_RNA) where: Base-Base interactions energy: -168.615 where: short stacking energy: -88.518 Base-Backbone interact. energy: -0.063 local terms energy: -91.909579 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -24.369 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: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -259.911217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.911217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.119578 (E_RNA) where: Base-Base interactions energy: -179.402 where: short stacking energy: -95.618 Base-Backbone interact. energy: -0.604 local terms energy: -80.113007 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -10.706 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -23.700 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: 113 Temperature: 1.350000 Total energy: -253.644469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.644469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.975940 (E_RNA) where: Base-Base interactions energy: -160.780 where: short stacking energy: -83.469 Base-Backbone interact. energy: 0.787 local terms energy: -93.982626 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -22.911 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: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -324.534802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.534802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.883360 (E_RNA) where: Base-Base interactions energy: -213.873 where: short stacking energy: -120.563 Base-Backbone interact. energy: -0.969 local terms energy: -110.041615 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -306.574285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.574285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.740130 (E_RNA) where: Base-Base interactions energy: -205.571 where: short stacking energy: -116.754 Base-Backbone interact. energy: -0.282 local terms energy: -100.886413 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -24.997 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -304.291094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.291094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.321866 (E_RNA) where: Base-Base interactions energy: -196.411 where: short stacking energy: -100.731 Base-Backbone interact. energy: -0.001 local terms energy: -107.910107 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -31.520 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: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -287.444412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.444412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.737823 (E_RNA) where: Base-Base interactions energy: -185.189 where: short stacking energy: -102.541 Base-Backbone interact. energy: -0.333 local terms energy: -102.215670 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -24.451 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: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -284.475461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.475461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.114931 (E_RNA) where: Base-Base interactions energy: -186.154 where: short stacking energy: -104.169 Base-Backbone interact. energy: -0.010 local terms energy: -100.951296 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 2.639 (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: 114 Temperature: 1.150000 Total energy: -276.310410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.310410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.534048 (E_RNA) where: Base-Base interactions energy: -175.097 where: short stacking energy: -97.288 Base-Backbone interact. energy: -1.259 local terms energy: -100.177310 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -260.532052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.532052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.938551 (E_RNA) where: Base-Base interactions energy: -162.164 where: short stacking energy: -83.889 Base-Backbone interact. energy: -0.394 local terms energy: -98.380022 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -23.220 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -257.175652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.175652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.422583 (E_RNA) where: Base-Base interactions energy: -168.090 where: short stacking energy: -82.392 Base-Backbone interact. energy: 0.126 local terms energy: -89.458708 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -17.806 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: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -257.114526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.114526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.270962 (E_RNA) where: Base-Base interactions energy: -167.680 where: short stacking energy: -87.918 Base-Backbone interact. energy: -0.648 local terms energy: -88.943561 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -249.151113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.151113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.838842 (E_RNA) where: Base-Base interactions energy: -165.156 where: short stacking energy: -81.967 Base-Backbone interact. energy: -1.039 local terms energy: -83.643975 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -22.259 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: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -329.574659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.574659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.669089 (E_RNA) where: Base-Base interactions energy: -210.105 where: short stacking energy: -122.262 Base-Backbone interact. energy: -0.125 local terms energy: -119.439449 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -27.277 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: 115 Temperature: 0.950000 Total energy: -310.134833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.134833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.192770 (E_RNA) where: Base-Base interactions energy: -203.776 where: short stacking energy: -112.463 Base-Backbone interact. energy: -0.170 local terms energy: -106.246713 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -299.718803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.718803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.853965 (E_RNA) where: Base-Base interactions energy: -187.520 where: short stacking energy: -104.003 Base-Backbone interact. energy: -0.564 local terms energy: -111.769708 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -28.061 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: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -286.225725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.225725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.500688 (E_RNA) where: Base-Base interactions energy: -187.435 where: short stacking energy: -102.667 Base-Backbone interact. energy: -0.743 local terms energy: -102.322393 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 4.275 (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: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -279.081891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.081891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.116894 (E_RNA) where: Base-Base interactions energy: -186.652 where: short stacking energy: -106.258 Base-Backbone interact. energy: 1.545 local terms energy: -94.009456 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -24.386 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -291.824648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.824648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.865349 (E_RNA) where: Base-Base interactions energy: -186.420 where: short stacking energy: -105.231 Base-Backbone interact. energy: -0.018 local terms energy: -105.427355 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -280.823095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.823095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.180474 (E_RNA) where: Base-Base interactions energy: -187.677 where: short stacking energy: -108.308 Base-Backbone interact. energy: -0.172 local terms energy: -93.330877 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -27.433 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: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -269.037794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.037794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.377652 (E_RNA) where: Base-Base interactions energy: -175.268 where: short stacking energy: -101.776 Base-Backbone interact. energy: -0.012 local terms energy: -94.098306 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -264.036838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.036838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.445090 (E_RNA) where: Base-Base interactions energy: -170.235 where: short stacking energy: -95.068 Base-Backbone interact. energy: -1.577 local terms energy: -92.633713 where: bonds (distance) C4'-P energy: -9.739 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -23.757 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: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -262.916574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.916574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.238427 (E_RNA) where: Base-Base interactions energy: -171.410 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.220 local terms energy: -91.608271 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -24.086 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: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -316.111003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.111003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.192474 (E_RNA) where: Base-Base interactions energy: -205.447 where: short stacking energy: -116.478 Base-Backbone interact. energy: -0.581 local terms energy: -110.165134 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -29.386 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: 116 Temperature: 0.950000 Total energy: -333.213100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.213100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.303968 (E_RNA) where: Base-Base interactions energy: -218.995 where: short stacking energy: -119.926 Base-Backbone interact. energy: -2.084 local terms energy: -112.224174 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -308.148065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.148065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.235112 (E_RNA) where: Base-Base interactions energy: -203.131 where: short stacking energy: -121.271 Base-Backbone interact. energy: -0.627 local terms energy: -104.477438 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -286.624565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.624565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.869643 (E_RNA) where: Base-Base interactions energy: -189.576 where: short stacking energy: -108.683 Base-Backbone interact. energy: -0.020 local terms energy: -100.274059 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -293.142089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.142089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.259978 (E_RNA) where: Base-Base interactions energy: -186.127 where: short stacking energy: -111.307 Base-Backbone interact. energy: -0.592 local terms energy: -106.540858 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -24.555 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: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -268.475506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.475506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.623991 (E_RNA) where: Base-Base interactions energy: -171.923 where: short stacking energy: -86.027 Base-Backbone interact. energy: -1.391 local terms energy: -95.309335 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -272.366770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.366770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.454636 (E_RNA) where: Base-Base interactions energy: -177.262 where: short stacking energy: -93.887 Base-Backbone interact. energy: -1.138 local terms energy: -94.054716 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -268.512367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.512367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.523611 (E_RNA) where: Base-Base interactions energy: -184.598 where: short stacking energy: -101.419 Base-Backbone interact. energy: -0.871 local terms energy: -83.053684 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -265.752019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.752019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.124298 (E_RNA) where: Base-Base interactions energy: -169.615 where: short stacking energy: -86.484 Base-Backbone interact. energy: -1.632 local terms energy: -94.877049 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -247.566290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.566290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.687896 (E_RNA) where: Base-Base interactions energy: -159.624 where: short stacking energy: -81.222 Base-Backbone interact. energy: 0.151 local terms energy: -88.214049 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -328.710025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.710025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.717255 (E_RNA) where: Base-Base interactions energy: -215.733 where: short stacking energy: -125.980 Base-Backbone interact. energy: -0.417 local terms energy: -112.567168 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -332.228850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.228850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.266040 (E_RNA) where: Base-Base interactions energy: -220.505 where: short stacking energy: -124.307 Base-Backbone interact. energy: -0.305 local terms energy: -111.455862 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -311.160880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.160880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.321141 (E_RNA) where: Base-Base interactions energy: -204.778 where: short stacking energy: -113.627 Base-Backbone interact. energy: 0.490 local terms energy: -107.032972 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -298.450885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.450885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.675218 (E_RNA) where: Base-Base interactions energy: -197.444 where: short stacking energy: -105.658 Base-Backbone interact. energy: -0.024 local terms energy: -102.206557 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -30.273 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: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -285.558887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.558887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.673851 (E_RNA) where: Base-Base interactions energy: -180.562 where: short stacking energy: -93.247 Base-Backbone interact. energy: -0.439 local terms energy: -104.672941 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -290.646635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.646635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.811077 (E_RNA) where: Base-Base interactions energy: -193.533 where: short stacking energy: -109.718 Base-Backbone interact. energy: -0.841 local terms energy: -96.437054 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -24.985 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: 117 Temperature: 1.200000 Total energy: -271.479530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.479530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.349919 (E_RNA) where: Base-Base interactions energy: -179.552 where: short stacking energy: -97.849 Base-Backbone interact. energy: -0.654 local terms energy: -94.144036 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -271.023703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.023703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.114144 (E_RNA) where: Base-Base interactions energy: -187.045 where: short stacking energy: -106.024 Base-Backbone interact. energy: -0.632 local terms energy: -83.437252 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -258.628469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.628469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.820686 (E_RNA) where: Base-Base interactions energy: -159.203 where: short stacking energy: -80.691 Base-Backbone interact. energy: -0.406 local terms energy: -99.212082 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -251.821440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.821440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.962171 (E_RNA) where: Base-Base interactions energy: -162.759 where: short stacking energy: -86.798 Base-Backbone interact. energy: -0.607 local terms energy: -88.596610 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -328.442839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.442839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.575653 (E_RNA) where: Base-Base interactions energy: -215.363 where: short stacking energy: -116.001 Base-Backbone interact. energy: -0.598 local terms energy: -112.614528 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -304.119702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.119702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.207591 (E_RNA) where: Base-Base interactions energy: -201.827 where: short stacking energy: -107.303 Base-Backbone interact. energy: -0.205 local terms energy: -102.175362 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -302.167382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.167382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.637600 (E_RNA) where: Base-Base interactions energy: -202.392 where: short stacking energy: -111.530 Base-Backbone interact. energy: -0.089 local terms energy: -102.157048 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 2.470 (S_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: 118 Temperature: 1.050000 Total energy: -293.104223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.104223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.292928 (E_RNA) where: Base-Base interactions energy: -188.854 where: short stacking energy: -97.866 Base-Backbone interact. energy: -1.712 local terms energy: -102.727431 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -292.020541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.020541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.057910 (E_RNA) where: Base-Base interactions energy: -194.624 where: short stacking energy: -102.028 Base-Backbone interact. energy: -0.683 local terms energy: -96.751186 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -281.492735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.492735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.634558 (E_RNA) where: Base-Base interactions energy: -186.814 where: short stacking energy: -92.290 Base-Backbone interact. energy: -1.430 local terms energy: -93.390200 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -273.923093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.923093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.983128 (E_RNA) where: Base-Base interactions energy: -185.721 where: short stacking energy: -96.417 Base-Backbone interact. energy: -0.579 local terms energy: -87.683231 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -277.882332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.882332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.999108 (E_RNA) where: Base-Base interactions energy: -176.487 where: short stacking energy: -89.080 Base-Backbone interact. energy: -1.205 local terms energy: -100.306634 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -26.195 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: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -251.775611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.775611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.006747 (E_RNA) where: Base-Base interactions energy: -157.874 where: short stacking energy: -80.603 Base-Backbone interact. energy: 1.668 local terms energy: -95.801227 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -21.193 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: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -226.551613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.551613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.187145 (E_RNA) where: Base-Base interactions energy: -146.648 where: short stacking energy: -77.095 Base-Backbone interact. energy: -0.180 local terms energy: -80.359461 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -326.463806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.463806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.571409 (E_RNA) where: Base-Base interactions energy: -214.598 where: short stacking energy: -123.338 Base-Backbone interact. energy: -1.875 local terms energy: -110.098601 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -32.614 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -308.168652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.168652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.445279 (E_RNA) where: Base-Base interactions energy: -196.627 where: short stacking energy: -113.288 Base-Backbone interact. energy: -0.355 local terms energy: -111.463511 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -319.881058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.881058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.911677 (E_RNA) where: Base-Base interactions energy: -208.640 where: short stacking energy: -120.139 Base-Backbone interact. energy: -0.092 local terms energy: -111.179483 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -29.774 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: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -309.247447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.247447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.796043 (E_RNA) where: Base-Base interactions energy: -200.387 where: short stacking energy: -114.750 Base-Backbone interact. energy: -0.224 local terms energy: -109.184840 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -301.124830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.124830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.234700 (E_RNA) where: Base-Base interactions energy: -184.551 where: short stacking energy: -107.472 Base-Backbone interact. energy: -1.020 local terms energy: -115.663813 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -287.518174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.518174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.748366 (E_RNA) where: Base-Base interactions energy: -183.401 where: short stacking energy: -101.469 Base-Backbone interact. energy: -0.985 local terms energy: -103.361946 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -25.765 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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -281.474908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.474908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.857246 (E_RNA) where: Base-Base interactions energy: -184.665 where: short stacking energy: -103.037 Base-Backbone interact. energy: -1.337 local terms energy: -95.855345 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -257.007162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.007162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.117548 (E_RNA) where: Base-Base interactions energy: -181.103 where: short stacking energy: -101.465 Base-Backbone interact. energy: 2.170 local terms energy: -78.184406 where: bonds (distance) C4'-P energy: -10.609 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -279.062982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.062982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.354713 (E_RNA) where: Base-Base interactions energy: -173.048 where: short stacking energy: -87.240 Base-Backbone interact. energy: -0.088 local terms energy: -106.218127 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -29.449 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: 119 Temperature: 1.350000 Total energy: -217.240454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.240454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.879256 (E_RNA) where: Base-Base interactions energy: -151.568 where: short stacking energy: -69.304 Base-Backbone interact. energy: -0.258 local terms energy: -66.053231 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -13.980 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: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -328.852148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.852148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.118341 (E_RNA) where: Base-Base interactions energy: -211.490 where: short stacking energy: -119.421 Base-Backbone interact. energy: -1.388 local terms energy: -116.240301 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -313.678100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.678100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.713225 (E_RNA) where: Base-Base interactions energy: -203.939 where: short stacking energy: -114.690 Base-Backbone interact. energy: -0.001 local terms energy: -109.773356 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -29.513 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: 120 Temperature: 1.000000 Total energy: -310.004854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.004854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.325284 (E_RNA) where: Base-Base interactions energy: -209.265 where: short stacking energy: -116.886 Base-Backbone interact. energy: -0.010 local terms energy: -101.050597 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -311.076707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.076707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.112232 (E_RNA) where: Base-Base interactions energy: -204.626 where: short stacking energy: -107.674 Base-Backbone interact. energy: -0.415 local terms energy: -106.071008 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -26.505 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: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -288.614154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.614154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.848730 (E_RNA) where: Base-Base interactions energy: -187.759 where: short stacking energy: -101.612 Base-Backbone interact. energy: -0.808 local terms energy: -100.281721 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -287.837461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.837461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.218684 (E_RNA) where: Base-Base interactions energy: -185.037 where: short stacking energy: -98.111 Base-Backbone interact. energy: -0.654 local terms energy: -102.527271 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -27.024 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: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -282.493021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.493021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.750109 (E_RNA) where: Base-Base interactions energy: -188.573 where: short stacking energy: -104.621 Base-Backbone interact. energy: 0.376 local terms energy: -94.553749 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -25.345 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: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -276.625914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.625914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.399675 (E_RNA) where: Base-Base interactions energy: -180.250 where: short stacking energy: -103.259 Base-Backbone interact. energy: -0.094 local terms energy: -97.056378 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -255.553676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.553676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.784501 (E_RNA) where: Base-Base interactions energy: -164.860 where: short stacking energy: -91.931 Base-Backbone interact. energy: -0.114 local terms energy: -90.811346 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -23.983 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: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -254.316201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.316201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.772124 (E_RNA) where: Base-Base interactions energy: -168.509 where: short stacking energy: -91.835 Base-Backbone interact. energy: 0.620 local terms energy: -86.882487 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -26.541 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: 121 Temperature: 0.900000 Total energy: -326.538717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.538717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.838747 (E_RNA) where: Base-Base interactions energy: -212.897 where: short stacking energy: -123.439 Base-Backbone interact. energy: -0.848 local terms energy: -113.093179 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -306.340507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.340507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.181819 (E_RNA) where: Base-Base interactions energy: -200.025 where: short stacking energy: -107.114 Base-Backbone interact. energy: -1.167 local terms energy: -106.989515 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -309.330848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.330848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.338300 (E_RNA) where: Base-Base interactions energy: -198.948 where: short stacking energy: -119.762 Base-Backbone interact. energy: -0.001 local terms energy: -110.389898 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -307.570421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.570421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.763115 (E_RNA) where: Base-Base interactions energy: -196.262 where: short stacking energy: -112.465 Base-Backbone interact. energy: -0.487 local terms energy: -111.014241 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -279.736128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.736128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.221249 (E_RNA) where: Base-Base interactions energy: -181.087 where: short stacking energy: -99.588 Base-Backbone interact. energy: -0.678 local terms energy: -98.456339 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -26.056 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: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -281.278920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.278920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.384936 (E_RNA) where: Base-Base interactions energy: -178.331 where: short stacking energy: -99.988 Base-Backbone interact. energy: -0.253 local terms energy: -102.800957 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -284.527681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.527681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.939722 (E_RNA) where: Base-Base interactions energy: -180.398 where: short stacking energy: -98.216 Base-Backbone interact. energy: -1.016 local terms energy: -104.526263 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -277.184686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.184686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.439459 (E_RNA) where: Base-Base interactions energy: -174.915 where: short stacking energy: -96.053 Base-Backbone interact. energy: -0.539 local terms energy: -101.985420 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -274.142230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.142230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.142230 (E_RNA) where: Base-Base interactions energy: -173.820 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.675 local terms energy: -99.646797 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -246.505411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.505411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.885442 (E_RNA) where: Base-Base interactions energy: -162.944 where: short stacking energy: -86.347 Base-Backbone interact. energy: -0.299 local terms energy: -83.642359 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -322.972985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.972985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.029957 (E_RNA) where: Base-Base interactions energy: -209.927 where: short stacking energy: -119.521 Base-Backbone interact. energy: -0.040 local terms energy: -113.063002 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -34.055 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: 122 Temperature: 0.950000 Total energy: -316.171425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.171425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.273091 (E_RNA) where: Base-Base interactions energy: -205.291 where: short stacking energy: -114.344 Base-Backbone interact. energy: -2.171 local terms energy: -108.811446 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -31.597 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: 122 Temperature: 1.000000 Total energy: -311.976618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.976618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.044572 (E_RNA) where: Base-Base interactions energy: -207.766 where: short stacking energy: -114.211 Base-Backbone interact. energy: -0.685 local terms energy: -103.593645 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -305.109282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.109282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.248355 (E_RNA) where: Base-Base interactions energy: -194.954 where: short stacking energy: -107.883 Base-Backbone interact. energy: -0.270 local terms energy: -110.024699 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -279.035452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.035452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.253153 (E_RNA) where: Base-Base interactions energy: -174.226 where: short stacking energy: -95.009 Base-Backbone interact. energy: -0.384 local terms energy: -104.642711 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -277.104192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.104192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.475819 (E_RNA) where: Base-Base interactions energy: -177.586 where: short stacking energy: -92.618 Base-Backbone interact. energy: -0.826 local terms energy: -100.063625 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -278.775163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.775163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.888727 (E_RNA) where: Base-Base interactions energy: -185.861 where: short stacking energy: -103.489 Base-Backbone interact. energy: -0.608 local terms energy: -92.419181 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -269.599543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.599543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.162889 (E_RNA) where: Base-Base interactions energy: -182.332 where: short stacking energy: -99.501 Base-Backbone interact. energy: -0.372 local terms energy: -87.458921 where: bonds (distance) C4'-P energy: -6.287 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -263.464229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.464229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.047739 (E_RNA) where: Base-Base interactions energy: -159.607 where: short stacking energy: -92.893 Base-Backbone interact. energy: -0.008 local terms energy: -104.431850 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -256.623233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.623233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.871172 (E_RNA) where: Base-Base interactions energy: -168.097 where: short stacking energy: -100.743 Base-Backbone interact. energy: -0.029 local terms energy: -92.744631 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -326.391970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.391970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.411557 (E_RNA) where: Base-Base interactions energy: -203.613 where: short stacking energy: -115.380 Base-Backbone interact. energy: -0.316 local terms energy: -122.482355 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -33.652 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -314.790252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.790252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.171189 (E_RNA) where: Base-Base interactions energy: -203.735 where: short stacking energy: -116.380 Base-Backbone interact. energy: -1.175 local terms energy: -110.260618 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -31.772 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -303.309407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.309407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.625036 (E_RNA) where: Base-Base interactions energy: -202.603 where: short stacking energy: -106.045 Base-Backbone interact. energy: -0.357 local terms energy: -100.665381 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -293.719076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.719076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.029596 (E_RNA) where: Base-Base interactions energy: -189.370 where: short stacking energy: -106.645 Base-Backbone interact. energy: -0.535 local terms energy: -104.124180 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -24.075 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: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -295.488505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.488505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.627205 (E_RNA) where: Base-Base interactions energy: -197.678 where: short stacking energy: -112.326 Base-Backbone interact. energy: -0.359 local terms energy: -97.590606 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -275.317050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.317050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.595622 (E_RNA) where: Base-Base interactions energy: -184.889 where: short stacking energy: -93.649 Base-Backbone interact. energy: -0.749 local terms energy: -89.956969 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -280.041124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.041124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.219714 (E_RNA) where: Base-Base interactions energy: -181.429 where: short stacking energy: -96.176 Base-Backbone interact. energy: -0.208 local terms energy: -98.583395 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -27.178 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: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -254.021990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.021990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.319153 (E_RNA) where: Base-Base interactions energy: -155.120 where: short stacking energy: -84.349 Base-Backbone interact. energy: -0.224 local terms energy: -98.975100 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -251.924852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.924852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.590115 (E_RNA) where: Base-Base interactions energy: -153.683 where: short stacking energy: -78.382 Base-Backbone interact. energy: -0.404 local terms energy: -98.502831 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -22.843 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: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -249.626857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.626857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.980296 (E_RNA) where: Base-Base interactions energy: -158.134 where: short stacking energy: -80.289 Base-Backbone interact. energy: -1.161 local terms energy: -93.685038 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 3.353 (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: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -324.586049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.586049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.711359 (E_RNA) where: Base-Base interactions energy: -210.450 where: short stacking energy: -116.450 Base-Backbone interact. energy: -1.826 local terms energy: -112.435763 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -320.209050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.209050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.393974 (E_RNA) where: Base-Base interactions energy: -202.426 where: short stacking energy: -115.550 Base-Backbone interact. energy: -0.069 local terms energy: -117.899112 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -32.296 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -295.006514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.006514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.776198 (E_RNA) where: Base-Base interactions energy: -189.158 where: short stacking energy: -110.280 Base-Backbone interact. energy: -0.074 local terms energy: -106.544787 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -25.912 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: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -309.941685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.941685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.179922 (E_RNA) where: Base-Base interactions energy: -192.679 where: short stacking energy: -109.158 Base-Backbone interact. energy: -0.146 local terms energy: -117.355755 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -30.535 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: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -285.952373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.952373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.118032 (E_RNA) where: Base-Base interactions energy: -185.093 where: short stacking energy: -96.179 Base-Backbone interact. energy: -0.545 local terms energy: -100.479946 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -276.650939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.650939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.855057 (E_RNA) where: Base-Base interactions energy: -172.760 where: short stacking energy: -90.145 Base-Backbone interact. energy: -1.967 local terms energy: -102.128070 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -25.443 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: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -277.499005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.499005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.758341 (E_RNA) where: Base-Base interactions energy: -177.515 where: short stacking energy: -101.355 Base-Backbone interact. energy: -0.299 local terms energy: -99.943876 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -28.667 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: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -286.238344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.238344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.277232 (E_RNA) where: Base-Base interactions energy: -192.559 where: short stacking energy: -101.279 Base-Backbone interact. energy: -0.047 local terms energy: -93.671596 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -252.218450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.218450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.345163 (E_RNA) where: Base-Base interactions energy: -163.160 where: short stacking energy: -80.141 Base-Backbone interact. energy: -0.358 local terms energy: -88.827384 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -247.332716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.332716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.452457 (E_RNA) where: Base-Base interactions energy: -163.768 where: short stacking energy: -91.235 Base-Backbone interact. energy: -1.140 local terms energy: -82.544672 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -332.016400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.016400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.037492 (E_RNA) where: Base-Base interactions energy: -209.810 where: short stacking energy: -125.768 Base-Backbone interact. energy: -1.020 local terms energy: -121.207022 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -33.707 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: 125 Temperature: 0.950000 Total energy: -298.458268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.458268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.931516 (E_RNA) where: Base-Base interactions energy: -189.512 where: short stacking energy: -101.887 Base-Backbone interact. energy: -0.431 local terms energy: -109.987955 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -27.254 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: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -311.041873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.041873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.161031 (E_RNA) where: Base-Base interactions energy: -201.209 where: short stacking energy: -108.474 Base-Backbone interact. energy: -0.596 local terms energy: -109.355787 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -296.880236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.880236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.076113 (E_RNA) where: Base-Base interactions energy: -193.180 where: short stacking energy: -111.564 Base-Backbone interact. energy: -0.999 local terms energy: -102.897773 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -26.394 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: 125 Temperature: 1.100000 Total energy: -286.896458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.896458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.920913 (E_RNA) where: Base-Base interactions energy: -195.558 where: short stacking energy: -100.338 Base-Backbone interact. energy: -0.206 local terms energy: -91.156434 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -24.820 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -265.771784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.771784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.001093 (E_RNA) where: Base-Base interactions energy: -163.738 where: short stacking energy: -88.496 Base-Backbone interact. energy: -1.463 local terms energy: -100.799994 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -24.259 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: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -271.550330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.550330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.023082 (E_RNA) where: Base-Base interactions energy: -179.314 where: short stacking energy: -104.205 Base-Backbone interact. energy: -0.100 local terms energy: -92.608330 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -24.188 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: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -276.276095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.276095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.836435 (E_RNA) where: Base-Base interactions energy: -178.663 where: short stacking energy: -96.000 Base-Backbone interact. energy: -0.552 local terms energy: -97.621737 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -236.440322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.440322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.917699 (E_RNA) where: Base-Base interactions energy: -156.590 where: short stacking energy: -80.536 Base-Backbone interact. energy: -0.525 local terms energy: -79.802791 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -19.167 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: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -248.485457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.485457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.598548 (E_RNA) where: Base-Base interactions energy: -161.182 where: short stacking energy: -88.060 Base-Backbone interact. energy: -0.099 local terms energy: -89.317670 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -320.788478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.788478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.885872 (E_RNA) where: Base-Base interactions energy: -206.810 where: short stacking energy: -112.440 Base-Backbone interact. energy: -0.807 local terms energy: -113.268287 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -29.382 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: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -303.080965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.080965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.223832 (E_RNA) where: Base-Base interactions energy: -199.407 where: short stacking energy: -108.151 Base-Backbone interact. energy: -0.011 local terms energy: -103.805644 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -314.933277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.933277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.104173 (E_RNA) where: Base-Base interactions energy: -207.761 where: short stacking energy: -115.803 Base-Backbone interact. energy: -0.510 local terms energy: -106.833345 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -29.991 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: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -296.693636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.693636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.734058 (E_RNA) where: Base-Base interactions energy: -202.351 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.694 local terms energy: -93.689155 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -290.956923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.956923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.079835 (E_RNA) where: Base-Base interactions energy: -191.759 where: short stacking energy: -108.878 Base-Backbone interact. energy: 0.353 local terms energy: -99.673528 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -272.899174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.899174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.111674 (E_RNA) where: Base-Base interactions energy: -176.603 where: short stacking energy: -92.409 Base-Backbone interact. energy: 1.245 local terms energy: -97.754175 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -18.584 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: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -267.674311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.674311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.717110 (E_RNA) where: Base-Base interactions energy: -178.360 where: short stacking energy: -94.535 Base-Backbone interact. energy: 0.992 local terms energy: -90.348648 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -258.840597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.840597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.929245 (E_RNA) where: Base-Base interactions energy: -174.957 where: short stacking energy: -87.991 Base-Backbone interact. energy: -0.259 local terms energy: -83.713462 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -260.725404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.725404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.883496 (E_RNA) where: Base-Base interactions energy: -169.959 where: short stacking energy: -91.732 Base-Backbone interact. energy: -0.934 local terms energy: -89.990218 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -23.006 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: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -249.382248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.382248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.880265 (E_RNA) where: Base-Base interactions energy: -168.641 where: short stacking energy: -91.010 Base-Backbone interact. energy: -0.542 local terms energy: -80.697500 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -21.786 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -327.651583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.651583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.700660 (E_RNA) where: Base-Base interactions energy: -215.208 where: short stacking energy: -123.311 Base-Backbone interact. energy: -0.538 local terms energy: -111.954375 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -33.086 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: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -322.285379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.285379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.399609 (E_RNA) where: Base-Base interactions energy: -204.592 where: short stacking energy: -112.634 Base-Backbone interact. energy: -0.295 local terms energy: -117.512904 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -297.864193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.864193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.811106 (E_RNA) where: Base-Base interactions energy: -195.437 where: short stacking energy: -109.247 Base-Backbone interact. energy: -0.582 local terms energy: -102.792788 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -303.606430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.606430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.766390 (E_RNA) where: Base-Base interactions energy: -200.082 where: short stacking energy: -111.657 Base-Backbone interact. energy: -0.743 local terms energy: -102.942127 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -281.363000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.363000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.486694 (E_RNA) where: Base-Base interactions energy: -188.738 where: short stacking energy: -106.248 Base-Backbone interact. energy: 0.510 local terms energy: -93.258870 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -273.193880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.193880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.378059 (E_RNA) where: Base-Base interactions energy: -176.642 where: short stacking energy: -95.403 Base-Backbone interact. energy: 0.001 local terms energy: -96.737484 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -24.338 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: 127 Temperature: 1.200000 Total energy: -279.535275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.535275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.751891 (E_RNA) where: Base-Base interactions energy: -175.868 where: short stacking energy: -95.148 Base-Backbone interact. energy: -1.463 local terms energy: -102.421310 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -272.458404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.458404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.809194 (E_RNA) where: Base-Base interactions energy: -176.301 where: short stacking energy: -96.851 Base-Backbone interact. energy: -0.498 local terms energy: -96.010089 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -28.665 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: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -250.419941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.419941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.525140 (E_RNA) where: Base-Base interactions energy: -166.091 where: short stacking energy: -88.477 Base-Backbone interact. energy: -1.506 local terms energy: -83.928055 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -7.558 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -215.931295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.931295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.317829 (E_RNA) where: Base-Base interactions energy: -137.705 where: short stacking energy: -69.210 Base-Backbone interact. energy: -0.053 local terms energy: -81.559447 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -323.541287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.541287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.046014 (E_RNA) where: Base-Base interactions energy: -201.705 where: short stacking energy: -119.333 Base-Backbone interact. energy: -0.255 local terms energy: -122.086215 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -309.397088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.397088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.416821 (E_RNA) where: Base-Base interactions energy: -193.931 where: short stacking energy: -109.798 Base-Backbone interact. energy: -0.046 local terms energy: -115.439581 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -306.162764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.162764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.486873 (E_RNA) where: Base-Base interactions energy: -197.057 where: short stacking energy: -114.517 Base-Backbone interact. energy: -0.156 local terms energy: -109.273852 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -302.006673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.006673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.053201 (E_RNA) where: Base-Base interactions energy: -194.414 where: short stacking energy: -105.896 Base-Backbone interact. energy: -0.189 local terms energy: -107.450606 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -284.012294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.012294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.282319 (E_RNA) where: Base-Base interactions energy: -183.759 where: short stacking energy: -95.203 Base-Backbone interact. energy: -0.314 local terms energy: -100.209839 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -23.441 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: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -282.669088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.669088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.855320 (E_RNA) where: Base-Base interactions energy: -173.972 where: short stacking energy: -97.515 Base-Backbone interact. energy: 0.349 local terms energy: -109.232219 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -279.217624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.217624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.339082 (E_RNA) where: Base-Base interactions energy: -174.601 where: short stacking energy: -96.577 Base-Backbone interact. energy: -1.149 local terms energy: -103.588623 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -267.472939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.472939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.789536 (E_RNA) where: Base-Base interactions energy: -175.880 where: short stacking energy: -89.027 Base-Backbone interact. energy: -0.019 local terms energy: -91.890447 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -24.879 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: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -262.560807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.560807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.044947 (E_RNA) where: Base-Base interactions energy: -165.687 where: short stacking energy: -85.451 Base-Backbone interact. energy: -0.590 local terms energy: -98.767648 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -257.958670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.958670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.347664 (E_RNA) where: Base-Base interactions energy: -171.699 where: short stacking energy: -93.096 Base-Backbone interact. energy: -0.483 local terms energy: -86.165859 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -330.026960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.026960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.306876 (E_RNA) where: Base-Base interactions energy: -206.168 where: short stacking energy: -119.701 Base-Backbone interact. energy: -1.201 local terms energy: -122.937554 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -316.344635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.344635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.576623 (E_RNA) where: Base-Base interactions energy: -204.076 where: short stacking energy: -121.527 Base-Backbone interact. energy: -0.754 local terms energy: -111.746230 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -304.747067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.747067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.755071 (E_RNA) where: Base-Base interactions energy: -188.895 where: short stacking energy: -112.468 Base-Backbone interact. energy: -0.677 local terms energy: -116.183481 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -297.636960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.636960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.792166 (E_RNA) where: Base-Base interactions energy: -197.343 where: short stacking energy: -111.862 Base-Backbone interact. energy: -0.131 local terms energy: -100.319053 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -284.663108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.663108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.891031 (E_RNA) where: Base-Base interactions energy: -181.497 where: short stacking energy: -108.204 Base-Backbone interact. energy: -0.510 local terms energy: -102.883285 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -31.891 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: 129 Temperature: 1.150000 Total energy: -291.222963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.222963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.329315 (E_RNA) where: Base-Base interactions energy: -183.214 where: short stacking energy: -97.802 Base-Backbone interact. energy: -1.347 local terms energy: -106.768563 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -269.000917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.000917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.328129 (E_RNA) where: Base-Base interactions energy: -168.869 where: short stacking energy: -86.273 Base-Backbone interact. energy: -0.563 local terms energy: -99.895642 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -233.869660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.869660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.168501 (E_RNA) where: Base-Base interactions energy: -142.699 where: short stacking energy: -75.917 Base-Backbone interact. energy: -0.258 local terms energy: -92.211543 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -19.627 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -266.350468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.350468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.377442 (E_RNA) where: Base-Base interactions energy: -173.560 where: short stacking energy: -89.473 Base-Backbone interact. energy: -0.714 local terms energy: -92.102894 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -249.753604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.753604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.607565 (E_RNA) where: Base-Base interactions energy: -159.943 where: short stacking energy: -80.198 Base-Backbone interact. energy: -0.107 local terms energy: -90.557750 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -23.133 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: 130 Temperature: 0.900000 Total energy: -328.056654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.056654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.220874 (E_RNA) where: Base-Base interactions energy: -209.793 where: short stacking energy: -123.177 Base-Backbone interact. energy: -0.648 local terms energy: -117.779911 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -35.501 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: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -324.086943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.086943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.144893 (E_RNA) where: Base-Base interactions energy: -208.621 where: short stacking energy: -123.498 Base-Backbone interact. energy: -0.597 local terms energy: -114.927407 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -308.771349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.771349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.044242 (E_RNA) where: Base-Base interactions energy: -204.670 where: short stacking energy: -115.680 Base-Backbone interact. energy: -0.642 local terms energy: -103.732078 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -300.530831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.530831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.873060 (E_RNA) where: Base-Base interactions energy: -198.681 where: short stacking energy: -113.296 Base-Backbone interact. energy: -0.589 local terms energy: -101.603509 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -30.570 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: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -296.274609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.274609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.779568 (E_RNA) where: Base-Base interactions energy: -198.905 where: short stacking energy: -104.690 Base-Backbone interact. energy: -0.776 local terms energy: -97.098321 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -27.248 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: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -289.997659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.997659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.305687 (E_RNA) where: Base-Base interactions energy: -184.973 where: short stacking energy: -109.034 Base-Backbone interact. energy: -0.029 local terms energy: -105.303995 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -25.647 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: 130 Temperature: 1.200000 Total energy: -272.176369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.176369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.067864 (E_RNA) where: Base-Base interactions energy: -169.353 where: short stacking energy: -99.876 Base-Backbone interact. energy: 1.140 local terms energy: -104.855405 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -249.130490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.130490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.502766 (E_RNA) where: Base-Base interactions energy: -161.534 where: short stacking energy: -84.167 Base-Backbone interact. energy: 0.718 local terms energy: -88.686896 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -258.758720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.758720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.530008 (E_RNA) where: Base-Base interactions energy: -176.218 where: short stacking energy: -95.475 Base-Backbone interact. energy: -1.226 local terms energy: -82.086652 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -22.366 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -250.525902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.525902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.955816 (E_RNA) where: Base-Base interactions energy: -174.609 where: short stacking energy: -94.478 Base-Backbone interact. energy: -0.582 local terms energy: -75.764845 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -21.719 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: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -319.541264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.541264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.037534 (E_RNA) where: Base-Base interactions energy: -205.107 where: short stacking energy: -119.857 Base-Backbone interact. energy: -0.183 local terms energy: -114.747215 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -309.145236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.145236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.581583 (E_RNA) where: Base-Base interactions energy: -200.987 where: short stacking energy: -108.541 Base-Backbone interact. energy: -0.474 local terms energy: -108.120552 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -29.185 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: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -307.460155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.460155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.699018 (E_RNA) where: Base-Base interactions energy: -198.096 where: short stacking energy: -107.951 Base-Backbone interact. energy: -1.576 local terms energy: -108.027519 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -30.704 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: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -303.240272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.240272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.291442 (E_RNA) where: Base-Base interactions energy: -195.203 where: short stacking energy: -108.074 Base-Backbone interact. energy: -0.296 local terms energy: -107.792779 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -31.999 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: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -303.766569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.766569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.907746 (E_RNA) where: Base-Base interactions energy: -197.712 where: short stacking energy: -105.246 Base-Backbone interact. energy: -0.667 local terms energy: -105.528907 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -284.969669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.969669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.078070 (E_RNA) where: Base-Base interactions energy: -181.168 where: short stacking energy: -101.137 Base-Backbone interact. energy: -0.051 local terms energy: -103.859597 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -25.855 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: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -278.257169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.257169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.435665 (E_RNA) where: Base-Base interactions energy: -185.382 where: short stacking energy: -103.818 Base-Backbone interact. energy: 1.982 local terms energy: -95.035313 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -274.200421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.200421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.361805 (E_RNA) where: Base-Base interactions energy: -179.757 where: short stacking energy: -102.295 Base-Backbone interact. energy: -1.012 local terms energy: -93.592615 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -252.144270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.144270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.421499 (E_RNA) where: Base-Base interactions energy: -160.537 where: short stacking energy: -92.355 Base-Backbone interact. energy: -0.810 local terms energy: -91.074769 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -232.606721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.606721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.183664 (E_RNA) where: Base-Base interactions energy: -150.301 where: short stacking energy: -77.511 Base-Backbone interact. energy: -1.117 local terms energy: -81.765316 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -317.104507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.104507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.245969 (E_RNA) where: Base-Base interactions energy: -199.767 where: short stacking energy: -117.325 Base-Backbone interact. energy: -0.630 local terms energy: -116.848720 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -30.512 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: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -314.368534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.368534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.606112 (E_RNA) where: Base-Base interactions energy: -200.850 where: short stacking energy: -117.536 Base-Backbone interact. energy: -0.520 local terms energy: -113.235907 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -31.132 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: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -311.813375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.813375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.066653 (E_RNA) where: Base-Base interactions energy: -202.901 where: short stacking energy: -117.476 Base-Backbone interact. energy: -0.352 local terms energy: -108.814605 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -33.314 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: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -296.774702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.774702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.795205 (E_RNA) where: Base-Base interactions energy: -195.813 where: short stacking energy: -104.036 Base-Backbone interact. energy: -0.612 local terms energy: -100.369724 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -291.495949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.495949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.936373 (E_RNA) where: Base-Base interactions energy: -188.660 where: short stacking energy: -106.924 Base-Backbone interact. energy: -0.191 local terms energy: -103.085879 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -27.349 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: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -297.746726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.746726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.863362 (E_RNA) where: Base-Base interactions energy: -196.852 where: short stacking energy: -108.029 Base-Backbone interact. energy: -1.034 local terms energy: -99.976520 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -289.774842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.774842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.874418 (E_RNA) where: Base-Base interactions energy: -192.878 where: short stacking energy: -107.751 Base-Backbone interact. energy: -0.120 local terms energy: -96.876608 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -27.629 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: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -276.432921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.432921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.911812 (E_RNA) where: Base-Base interactions energy: -179.816 where: short stacking energy: -96.758 Base-Backbone interact. energy: -0.004 local terms energy: -97.092342 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -258.170415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.170415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.581236 (E_RNA) where: Base-Base interactions energy: -168.699 where: short stacking energy: -89.503 Base-Backbone interact. energy: -0.497 local terms energy: -89.384951 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -20.059 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -245.738005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.738005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.816732 (E_RNA) where: Base-Base interactions energy: -162.610 where: short stacking energy: -83.668 Base-Backbone interact. energy: -0.411 local terms energy: -82.796252 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -322.237895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.237895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.582494 (E_RNA) where: Base-Base interactions energy: -213.443 where: short stacking energy: -117.276 Base-Backbone interact. energy: -0.266 local terms energy: -108.874319 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -321.446580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.446580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.487730 (E_RNA) where: Base-Base interactions energy: -206.442 where: short stacking energy: -115.988 Base-Backbone interact. energy: -0.042 local terms energy: -115.004182 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -309.960856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.960856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.991213 (E_RNA) where: Base-Base interactions energy: -203.006 where: short stacking energy: -117.220 Base-Backbone interact. energy: -0.012 local terms energy: -106.972948 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -300.485055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.485055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.821069 (E_RNA) where: Base-Base interactions energy: -191.328 where: short stacking energy: -105.903 Base-Backbone interact. energy: -0.003 local terms energy: -109.489721 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -31.248 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: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -288.305951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.305951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.514276 (E_RNA) where: Base-Base interactions energy: -185.196 where: short stacking energy: -100.225 Base-Backbone interact. energy: -0.146 local terms energy: -103.172309 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -27.264 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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -279.421079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.421079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.537175 (E_RNA) where: Base-Base interactions energy: -182.810 where: short stacking energy: -103.190 Base-Backbone interact. energy: 1.363 local terms energy: -98.089782 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -271.650191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.650191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.640759 (E_RNA) where: Base-Base interactions energy: -177.263 where: short stacking energy: -96.859 Base-Backbone interact. energy: -0.006 local terms energy: -97.371636 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -254.999348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.999348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.085896 (E_RNA) where: Base-Base interactions energy: -162.861 where: short stacking energy: -83.502 Base-Backbone interact. energy: 0.708 local terms energy: -92.932886 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -250.724505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.724505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.684058 (E_RNA) where: Base-Base interactions energy: -153.201 where: short stacking energy: -88.001 Base-Backbone interact. energy: -0.157 local terms energy: -98.325918 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -20.440 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -242.942602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.942602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.083394 (E_RNA) where: Base-Base interactions energy: -165.305 where: short stacking energy: -83.625 Base-Backbone interact. energy: 1.879 local terms energy: -79.657575 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -327.255046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.255046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.496051 (E_RNA) where: Base-Base interactions energy: -208.283 where: short stacking energy: -123.219 Base-Backbone interact. energy: -0.051 local terms energy: -119.161965 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -33.628 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -310.974494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.974494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.026778 (E_RNA) where: Base-Base interactions energy: -198.327 where: short stacking energy: -110.986 Base-Backbone interact. energy: 0.297 local terms energy: -112.996075 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -310.973320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.973320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.402878 (E_RNA) where: Base-Base interactions energy: -204.595 where: short stacking energy: -119.265 Base-Backbone interact. energy: -0.445 local terms energy: -106.362310 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -293.538769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.538769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.644314 (E_RNA) where: Base-Base interactions energy: -201.477 where: short stacking energy: -113.558 Base-Backbone interact. energy: -2.310 local terms energy: -89.857000 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -23.322 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: 134 Temperature: 1.100000 Total energy: -295.263620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.263620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.526081 (E_RNA) where: Base-Base interactions energy: -187.088 where: short stacking energy: -99.341 Base-Backbone interact. energy: 0.299 local terms energy: -108.736314 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -284.938336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.938336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.058113 (E_RNA) where: Base-Base interactions energy: -194.522 where: short stacking energy: -108.707 Base-Backbone interact. energy: -0.591 local terms energy: -89.945138 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -25.220 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: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -274.367400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.367400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.871159 (E_RNA) where: Base-Base interactions energy: -182.718 where: short stacking energy: -96.500 Base-Backbone interact. energy: 0.066 local terms energy: -92.219334 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -265.575071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.575071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.194862 (E_RNA) where: Base-Base interactions energy: -179.003 where: short stacking energy: -94.956 Base-Backbone interact. energy: 0.066 local terms energy: -91.258246 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 4.620 (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: 134 Temperature: 1.300000 Total energy: -257.028582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.028582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.331138 (E_RNA) where: Base-Base interactions energy: -169.088 where: short stacking energy: -83.697 Base-Backbone interact. energy: -0.302 local terms energy: -87.940994 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -259.200145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.200145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.355184 (E_RNA) where: Base-Base interactions energy: -165.081 where: short stacking energy: -90.390 Base-Backbone interact. energy: -0.715 local terms energy: -93.559309 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -312.550859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.550859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.621244 (E_RNA) where: Base-Base interactions energy: -203.404 where: short stacking energy: -116.932 Base-Backbone interact. energy: -0.688 local terms energy: -108.528608 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -303.278154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.278154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.514869 (E_RNA) where: Base-Base interactions energy: -197.380 where: short stacking energy: -111.443 Base-Backbone interact. energy: -0.459 local terms energy: -105.675822 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -301.189751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.189751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.296905 (E_RNA) where: Base-Base interactions energy: -194.865 where: short stacking energy: -103.988 Base-Backbone interact. energy: -0.140 local terms energy: -106.291598 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -296.673813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.673813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.693168 (E_RNA) where: Base-Base interactions energy: -191.704 where: short stacking energy: -106.475 Base-Backbone interact. energy: -0.689 local terms energy: -104.299618 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -293.393937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.393937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.609144 (E_RNA) where: Base-Base interactions energy: -195.212 where: short stacking energy: -111.500 Base-Backbone interact. energy: -1.594 local terms energy: -96.803557 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -281.470276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.470276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.688733 (E_RNA) where: Base-Base interactions energy: -182.685 where: short stacking energy: -107.113 Base-Backbone interact. energy: -0.503 local terms energy: -98.500849 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -27.862 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: 135 Temperature: 1.200000 Total energy: -268.231903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.231903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.614768 (E_RNA) where: Base-Base interactions energy: -175.847 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.779 local terms energy: -91.989414 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -267.580975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.580975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.802902 (E_RNA) where: Base-Base interactions energy: -170.446 where: short stacking energy: -87.719 Base-Backbone interact. energy: -0.008 local terms energy: -97.349356 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -261.027342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.027342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.476596 (E_RNA) where: Base-Base interactions energy: -168.604 where: short stacking energy: -92.347 Base-Backbone interact. energy: -0.079 local terms energy: -92.793978 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -246.884111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.884111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.191656 (E_RNA) where: Base-Base interactions energy: -157.537 where: short stacking energy: -81.679 Base-Backbone interact. energy: -0.173 local terms energy: -89.481810 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -20.131 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -306.420919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.420919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.421529 (E_RNA) where: Base-Base interactions energy: -208.727 where: short stacking energy: -114.512 Base-Backbone interact. energy: -0.161 local terms energy: -97.533353 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -315.406492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.406492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.640142 (E_RNA) where: Base-Base interactions energy: -203.300 where: short stacking energy: -114.483 Base-Backbone interact. energy: -0.918 local terms energy: -111.421777 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -31.805 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: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -306.973762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.973762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.056496 (E_RNA) where: Base-Base interactions energy: -191.901 where: short stacking energy: -109.673 Base-Backbone interact. energy: -0.594 local terms energy: -114.561755 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -304.719650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.719650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.882042 (E_RNA) where: Base-Base interactions energy: -199.653 where: short stacking energy: -104.833 Base-Backbone interact. energy: -0.992 local terms energy: -104.236937 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -300.645350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.645350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.764237 (E_RNA) where: Base-Base interactions energy: -189.006 where: short stacking energy: -104.468 Base-Backbone interact. energy: -0.839 local terms energy: -110.919753 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -273.094194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.094194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.419581 (E_RNA) where: Base-Base interactions energy: -179.155 where: short stacking energy: -100.000 Base-Backbone interact. energy: -1.610 local terms energy: -92.654224 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -273.943968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.943968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.127265 (E_RNA) where: Base-Base interactions energy: -180.660 where: short stacking energy: -100.037 Base-Backbone interact. energy: -0.711 local terms energy: -92.755871 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -274.471473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.471473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.654301 (E_RNA) where: Base-Base interactions energy: -179.288 where: short stacking energy: -100.839 Base-Backbone interact. energy: 1.858 local terms energy: -97.224569 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -26.593 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: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -261.780693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.780693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.914536 (E_RNA) where: Base-Base interactions energy: -168.865 where: short stacking energy: -86.215 Base-Backbone interact. energy: -0.092 local terms energy: -92.958383 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -252.587985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.587985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.133263 (E_RNA) where: Base-Base interactions energy: -177.015 where: short stacking energy: -87.700 Base-Backbone interact. energy: -0.235 local terms energy: -75.883836 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -323.335484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.335484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.348411 (E_RNA) where: Base-Base interactions energy: -202.601 where: short stacking energy: -120.231 Base-Backbone interact. energy: -0.897 local terms energy: -119.850194 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -309.735935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.735935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.762874 (E_RNA) where: Base-Base interactions energy: -206.290 where: short stacking energy: -113.299 Base-Backbone interact. energy: -0.086 local terms energy: -103.386845 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -27.439 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: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -302.196224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.196224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.210246 (E_RNA) where: Base-Base interactions energy: -198.382 where: short stacking energy: -110.808 Base-Backbone interact. energy: -0.295 local terms energy: -103.533948 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -293.532270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.532270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.787593 (E_RNA) where: Base-Base interactions energy: -189.963 where: short stacking energy: -99.735 Base-Backbone interact. energy: -0.902 local terms energy: -102.923029 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -26.965 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: 137 Temperature: 1.100000 Total energy: -285.751076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.751076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.896068 (E_RNA) where: Base-Base interactions energy: -184.316 where: short stacking energy: -104.496 Base-Backbone interact. energy: -2.222 local terms energy: -99.358089 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -283.990383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.990383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.254730 (E_RNA) where: Base-Base interactions energy: -192.616 where: short stacking energy: -105.022 Base-Backbone interact. energy: 0.052 local terms energy: -91.690375 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -275.817591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.817591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.262976 (E_RNA) where: Base-Base interactions energy: -174.250 where: short stacking energy: -99.092 Base-Backbone interact. energy: -0.197 local terms energy: -101.816095 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -271.831342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.831342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.030594 (E_RNA) where: Base-Base interactions energy: -185.601 where: short stacking energy: -98.220 Base-Backbone interact. energy: 1.387 local terms energy: -87.816749 where: bonds (distance) C4'-P energy: -11.397 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -264.847201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.847201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.069911 (E_RNA) where: Base-Base interactions energy: -170.200 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.688 local terms energy: -94.182449 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -239.778212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.778212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.199750 (E_RNA) where: Base-Base interactions energy: -155.810 where: short stacking energy: -83.766 Base-Backbone interact. energy: -0.484 local terms energy: -84.906051 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -24.536 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: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -322.398804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.398804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.734309 (E_RNA) where: Base-Base interactions energy: -203.804 where: short stacking energy: -112.813 Base-Backbone interact. energy: -0.293 local terms energy: -118.637662 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -323.446210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.446210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.477144 (E_RNA) where: Base-Base interactions energy: -209.248 where: short stacking energy: -115.658 Base-Backbone interact. energy: -0.379 local terms energy: -113.850794 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -28.924 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: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -305.383433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.383433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.521050 (E_RNA) where: Base-Base interactions energy: -201.024 where: short stacking energy: -109.855 Base-Backbone interact. energy: -1.367 local terms energy: -103.129154 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -284.815928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.815928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.582976 (E_RNA) where: Base-Base interactions energy: -196.156 where: short stacking energy: -103.832 Base-Backbone interact. energy: -1.985 local terms energy: -87.442709 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -277.040907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.040907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.697113 (E_RNA) where: Base-Base interactions energy: -181.488 where: short stacking energy: -99.862 Base-Backbone interact. energy: -0.097 local terms energy: -96.111843 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -281.949372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.949372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.278810 (E_RNA) where: Base-Base interactions energy: -190.353 where: short stacking energy: -92.652 Base-Backbone interact. energy: 1.919 local terms energy: -93.844607 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -18.402 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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -270.170135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.170135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.170135 (E_RNA) where: Base-Base interactions energy: -174.005 where: short stacking energy: -93.633 Base-Backbone interact. energy: -0.638 local terms energy: -95.527105 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -25.765 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: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -267.306876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.306876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.523686 (E_RNA) where: Base-Base interactions energy: -172.912 where: short stacking energy: -86.027 Base-Backbone interact. energy: 0.357 local terms energy: -94.968250 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -242.387230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.387230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.518245 (E_RNA) where: Base-Base interactions energy: -161.776 where: short stacking energy: -81.940 Base-Backbone interact. energy: -0.455 local terms energy: -80.286356 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -10.287 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -252.246943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.246943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.389245 (E_RNA) where: Base-Base interactions energy: -163.558 where: short stacking energy: -85.586 Base-Backbone interact. energy: -0.354 local terms energy: -88.477136 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -323.791528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.791528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.920705 (E_RNA) where: Base-Base interactions energy: -203.721 where: short stacking energy: -117.806 Base-Backbone interact. energy: -0.662 local terms energy: -119.537774 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -311.493828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.493828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.570500 (E_RNA) where: Base-Base interactions energy: -199.507 where: short stacking energy: -113.648 Base-Backbone interact. energy: -0.240 local terms energy: -111.823847 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -30.437 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: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -319.615480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.615480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.618051 (E_RNA) where: Base-Base interactions energy: -207.793 where: short stacking energy: -117.878 Base-Backbone interact. energy: -0.112 local terms energy: -111.713187 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -290.699061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.699061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.150203 (E_RNA) where: Base-Base interactions energy: -197.232 where: short stacking energy: -111.380 Base-Backbone interact. energy: -0.996 local terms energy: -92.921982 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -295.969074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.969074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.099067 (E_RNA) where: Base-Base interactions energy: -189.492 where: short stacking energy: -100.038 Base-Backbone interact. energy: -1.294 local terms energy: -105.312335 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -29.191 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: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -281.586804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.586804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.853003 (E_RNA) where: Base-Base interactions energy: -179.849 where: short stacking energy: -95.688 Base-Backbone interact. energy: -0.013 local terms energy: -101.991058 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -263.180666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.180666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.218950 (E_RNA) where: Base-Base interactions energy: -172.898 where: short stacking energy: -91.158 Base-Backbone interact. energy: -0.149 local terms energy: -90.172004 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -266.778917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.778917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.012007 (E_RNA) where: Base-Base interactions energy: -172.827 where: short stacking energy: -92.732 Base-Backbone interact. energy: 3.659 local terms energy: -98.843763 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -262.715663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.715663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.769341 (E_RNA) where: Base-Base interactions energy: -175.552 where: short stacking energy: -90.264 Base-Backbone interact. energy: -0.283 local terms energy: -86.935242 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -248.524979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.524979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.685796 (E_RNA) where: Base-Base interactions energy: -165.102 where: short stacking energy: -87.550 Base-Backbone interact. energy: -1.293 local terms energy: -82.290460 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -24.127 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: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -322.264302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.264302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.497725 (E_RNA) where: Base-Base interactions energy: -210.906 where: short stacking energy: -120.213 Base-Backbone interact. energy: -1.363 local terms energy: -110.229051 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -34.062 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: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -320.009509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.009509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.009509 (E_RNA) where: Base-Base interactions energy: -211.896 where: short stacking energy: -114.320 Base-Backbone interact. energy: -0.026 local terms energy: -108.087469 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -307.424846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.424846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.559974 (E_RNA) where: Base-Base interactions energy: -201.464 where: short stacking energy: -119.042 Base-Backbone interact. energy: -0.522 local terms energy: -105.573706 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -295.316418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.316418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.436678 (E_RNA) where: Base-Base interactions energy: -195.962 where: short stacking energy: -101.499 Base-Backbone interact. energy: -0.003 local terms energy: -99.471823 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -25.897 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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -290.690789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.690789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.919337 (E_RNA) where: Base-Base interactions energy: -185.530 where: short stacking energy: -107.790 Base-Backbone interact. energy: -0.005 local terms energy: -105.385147 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -27.750 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: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -273.333841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.333841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.370093 (E_RNA) where: Base-Base interactions energy: -183.018 where: short stacking energy: -98.220 Base-Backbone interact. energy: -0.182 local terms energy: -90.170079 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -268.477836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.477836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.541856 (E_RNA) where: Base-Base interactions energy: -176.139 where: short stacking energy: -90.070 Base-Backbone interact. energy: -0.019 local terms energy: -92.384005 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -257.521376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.521376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.589650 (E_RNA) where: Base-Base interactions energy: -166.049 where: short stacking energy: -79.613 Base-Backbone interact. energy: -0.584 local terms energy: -90.957030 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -256.638845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.638845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.521140 (E_RNA) where: Base-Base interactions energy: -165.432 where: short stacking energy: -85.150 Base-Backbone interact. energy: 0.032 local terms energy: -92.120971 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -246.275022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.275022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.489641 (E_RNA) where: Base-Base interactions energy: -159.352 where: short stacking energy: -85.521 Base-Backbone interact. energy: 0.540 local terms energy: -88.677412 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -15.131 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: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -318.739852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.739852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.828037 (E_RNA) where: Base-Base interactions energy: -207.213 where: short stacking energy: -112.529 Base-Backbone interact. energy: -0.554 local terms energy: -111.061026 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -304.987891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.987891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.268659 (E_RNA) where: Base-Base interactions energy: -198.343 where: short stacking energy: -104.951 Base-Backbone interact. energy: -0.700 local terms energy: -106.225773 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -26.129 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: 141 Temperature: 1.000000 Total energy: -307.244586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.244586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.265545 (E_RNA) where: Base-Base interactions energy: -198.635 where: short stacking energy: -112.658 Base-Backbone interact. energy: -0.447 local terms energy: -108.183913 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -283.459334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.459334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.578871 (E_RNA) where: Base-Base interactions energy: -179.829 where: short stacking energy: -91.017 Base-Backbone interact. energy: -0.460 local terms energy: -103.290775 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -25.839 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: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -286.240335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.240335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.343760 (E_RNA) where: Base-Base interactions energy: -179.746 where: short stacking energy: -102.337 Base-Backbone interact. energy: -1.549 local terms energy: -105.049007 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -25.667 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: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -283.075484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.075484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.233298 (E_RNA) where: Base-Base interactions energy: -181.218 where: short stacking energy: -93.045 Base-Backbone interact. energy: -1.380 local terms energy: -100.635673 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -24.526 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: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -276.267464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.267464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.489620 (E_RNA) where: Base-Base interactions energy: -187.592 where: short stacking energy: -102.779 Base-Backbone interact. energy: -0.273 local terms energy: -88.624953 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -261.663035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.663035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.219322 (E_RNA) where: Base-Base interactions energy: -172.179 where: short stacking energy: -88.670 Base-Backbone interact. energy: 1.087 local terms energy: -91.127838 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -21.419 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: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -266.088254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.088254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.652008 (E_RNA) where: Base-Base interactions energy: -169.594 where: short stacking energy: -92.914 Base-Backbone interact. energy: 0.112 local terms energy: -97.170089 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -250.046565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.046565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.508876 (E_RNA) where: Base-Base interactions energy: -163.528 where: short stacking energy: -82.899 Base-Backbone interact. energy: -1.180 local terms energy: -85.800847 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -23.274 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -329.356954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.356954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.454431 (E_RNA) where: Base-Base interactions energy: -214.272 where: short stacking energy: -115.236 Base-Backbone interact. energy: 0.599 local terms energy: -115.781201 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -28.750 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: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -320.142264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.142264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.273064 (E_RNA) where: Base-Base interactions energy: -209.424 where: short stacking energy: -113.547 Base-Backbone interact. energy: -0.892 local terms energy: -109.957221 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -30.903 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: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -300.187794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.187794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.355023 (E_RNA) where: Base-Base interactions energy: -194.260 where: short stacking energy: -108.513 Base-Backbone interact. energy: -0.068 local terms energy: -106.026561 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -29.441 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: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -289.493051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.493051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.531747 (E_RNA) where: Base-Base interactions energy: -183.734 where: short stacking energy: -97.403 Base-Backbone interact. energy: -0.783 local terms energy: -105.015056 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -280.858879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.858879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.494617 (E_RNA) where: Base-Base interactions energy: -184.665 where: short stacking energy: -106.316 Base-Backbone interact. energy: -0.911 local terms energy: -95.918074 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -25.124 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: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -269.567700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.567700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.825543 (E_RNA) where: Base-Base interactions energy: -187.750 where: short stacking energy: -105.590 Base-Backbone interact. energy: -0.122 local terms energy: -81.953549 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -21.507 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: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -274.683149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.683149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.954854 (E_RNA) where: Base-Base interactions energy: -181.333 where: short stacking energy: -97.687 Base-Backbone interact. energy: -0.884 local terms energy: -92.737238 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -263.027815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.027815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.301252 (E_RNA) where: Base-Base interactions energy: -176.158 where: short stacking energy: -100.071 Base-Backbone interact. energy: -0.091 local terms energy: -87.052153 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -276.116169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.116169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.223132 (E_RNA) where: Base-Base interactions energy: -179.694 where: short stacking energy: -98.421 Base-Backbone interact. energy: -0.330 local terms energy: -96.198876 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -10.978 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -240.275728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.275728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.359248 (E_RNA) where: Base-Base interactions energy: -155.493 where: short stacking energy: -71.263 Base-Backbone interact. energy: -0.839 local terms energy: -84.027433 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -321.203051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.203051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.313362 (E_RNA) where: Base-Base interactions energy: -206.213 where: short stacking energy: -123.386 Base-Backbone interact. energy: -0.417 local terms energy: -114.683323 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -31.060 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: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -304.984948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.984948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.073089 (E_RNA) where: Base-Base interactions energy: -195.794 where: short stacking energy: -113.231 Base-Backbone interact. energy: -0.101 local terms energy: -109.178051 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -301.954577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.954577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.793851 (E_RNA) where: Base-Base interactions energy: -193.839 where: short stacking energy: -106.743 Base-Backbone interact. energy: -0.715 local terms energy: -108.239911 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -297.040567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.040567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.042069 (E_RNA) where: Base-Base interactions energy: -201.153 where: short stacking energy: -108.906 Base-Backbone interact. energy: -0.055 local terms energy: -95.833395 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -280.719899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.719899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.855142 (E_RNA) where: Base-Base interactions energy: -185.608 where: short stacking energy: -101.802 Base-Backbone interact. energy: -1.237 local terms energy: -94.010006 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -270.572441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.572441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.982588 (E_RNA) where: Base-Base interactions energy: -181.243 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.053 local terms energy: -89.687232 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -271.546495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.546495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.730348 (E_RNA) where: Base-Base interactions energy: -177.447 where: short stacking energy: -96.765 Base-Backbone interact. energy: -0.401 local terms energy: -93.882161 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -285.659332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.659332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.843190 (E_RNA) where: Base-Base interactions energy: -189.926 where: short stacking energy: -101.278 Base-Backbone interact. energy: 0.836 local terms energy: -96.753159 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -252.205700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.205700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.809942 (E_RNA) where: Base-Base interactions energy: -159.198 where: short stacking energy: -88.296 Base-Backbone interact. energy: -0.078 local terms energy: -93.533511 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -259.033222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.033222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.337410 (E_RNA) where: Base-Base interactions energy: -174.452 where: short stacking energy: -89.709 Base-Backbone interact. energy: -0.013 local terms energy: -85.872773 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -315.939656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.939656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.005274 (E_RNA) where: Base-Base interactions energy: -201.793 where: short stacking energy: -117.989 Base-Backbone interact. energy: -0.624 local terms energy: -113.587518 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -29.433 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: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -310.798094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.798094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.077016 (E_RNA) where: Base-Base interactions energy: -195.118 where: short stacking energy: -109.648 Base-Backbone interact. energy: -0.435 local terms energy: -115.523536 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -30.451 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: 144 Temperature: 1.000000 Total energy: -312.076529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.076529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.178497 (E_RNA) where: Base-Base interactions energy: -201.588 where: short stacking energy: -111.765 Base-Backbone interact. energy: -0.446 local terms energy: -110.144399 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -314.439830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.439830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.503160 (E_RNA) where: Base-Base interactions energy: -204.947 where: short stacking energy: -113.908 Base-Backbone interact. energy: -0.961 local terms energy: -108.595339 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -30.009 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: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -295.799226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.799226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.885173 (E_RNA) where: Base-Base interactions energy: -199.278 where: short stacking energy: -115.546 Base-Backbone interact. energy: -0.894 local terms energy: -95.713329 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -29.187 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -289.146656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.146656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.313444 (E_RNA) where: Base-Base interactions energy: -182.192 where: short stacking energy: -102.205 Base-Backbone interact. energy: -1.128 local terms energy: -106.993339 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -281.645346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.645346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.777762 (E_RNA) where: Base-Base interactions energy: -181.218 where: short stacking energy: -99.698 Base-Backbone interact. energy: -0.003 local terms energy: -100.556883 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -277.164754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.164754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.516984 (E_RNA) where: Base-Base interactions energy: -181.213 where: short stacking energy: -104.295 Base-Backbone interact. energy: -0.589 local terms energy: -96.715523 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -248.151176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.151176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.559488 (E_RNA) where: Base-Base interactions energy: -159.034 where: short stacking energy: -83.336 Base-Backbone interact. energy: -0.679 local terms energy: -88.846461 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -14.761 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: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -250.167041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.167041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.723076 (E_RNA) where: Base-Base interactions energy: -169.749 where: short stacking energy: -86.053 Base-Backbone interact. energy: 2.129 local terms energy: -83.102765 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -310.942389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.942389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.047111 (E_RNA) where: Base-Base interactions energy: -206.809 where: short stacking energy: -107.248 Base-Backbone interact. energy: -0.164 local terms energy: -104.073916 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -28.389 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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -311.835719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.835719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.066085 (E_RNA) where: Base-Base interactions energy: -205.490 where: short stacking energy: -116.434 Base-Backbone interact. energy: -0.067 local terms energy: -106.508541 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -32.462 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: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -315.942594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.942594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.445616 (E_RNA) where: Base-Base interactions energy: -213.236 where: short stacking energy: -119.912 Base-Backbone interact. energy: -1.480 local terms energy: -101.729995 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -292.932445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.932445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.071584 (E_RNA) where: Base-Base interactions energy: -193.393 where: short stacking energy: -106.721 Base-Backbone interact. energy: -0.669 local terms energy: -99.010238 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -293.611847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.611847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.217741 (E_RNA) where: Base-Base interactions energy: -189.277 where: short stacking energy: -105.611 Base-Backbone interact. energy: -1.690 local terms energy: -103.250616 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -292.903703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.903703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.027125 (E_RNA) where: Base-Base interactions energy: -189.748 where: short stacking energy: -105.750 Base-Backbone interact. energy: -0.584 local terms energy: -102.694922 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -25.829 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -270.546338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.546338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.771416 (E_RNA) where: Base-Base interactions energy: -172.443 where: short stacking energy: -90.266 Base-Backbone interact. energy: 1.197 local terms energy: -99.525734 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -272.174970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.174970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.481141 (E_RNA) where: Base-Base interactions energy: -177.261 where: short stacking energy: -105.694 Base-Backbone interact. energy: 1.241 local terms energy: -96.460830 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -29.230 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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -247.772564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.772564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.104057 (E_RNA) where: Base-Base interactions energy: -161.024 where: short stacking energy: -87.874 Base-Backbone interact. energy: -0.146 local terms energy: -86.933159 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -252.691884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.691884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.992810 (E_RNA) where: Base-Base interactions energy: -158.717 where: short stacking energy: -82.095 Base-Backbone interact. energy: -1.331 local terms energy: -92.944238 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -315.491280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.491280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.563569 (E_RNA) where: Base-Base interactions energy: -202.684 where: short stacking energy: -108.828 Base-Backbone interact. energy: -0.493 local terms energy: -112.386283 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -310.227553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.227553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.691851 (E_RNA) where: Base-Base interactions energy: -201.601 where: short stacking energy: -117.698 Base-Backbone interact. energy: -0.220 local terms energy: -110.871242 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -284.827234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.827234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.086968 (E_RNA) where: Base-Base interactions energy: -185.154 where: short stacking energy: -98.495 Base-Backbone interact. energy: -0.096 local terms energy: -99.837850 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -305.114963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.114963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.382694 (E_RNA) where: Base-Base interactions energy: -201.745 where: short stacking energy: -112.895 Base-Backbone interact. energy: -0.555 local terms energy: -103.082917 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -295.329363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.329363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.385968 (E_RNA) where: Base-Base interactions energy: -195.119 where: short stacking energy: -112.462 Base-Backbone interact. energy: -0.002 local terms energy: -100.264820 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -27.895 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -274.958358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.958358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.103998 (E_RNA) where: Base-Base interactions energy: -174.886 where: short stacking energy: -87.484 Base-Backbone interact. energy: 0.724 local terms energy: -100.941354 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -274.092499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.092499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.133881 (E_RNA) where: Base-Base interactions energy: -186.563 where: short stacking energy: -97.462 Base-Backbone interact. energy: -0.996 local terms energy: -86.575133 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -23.810 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: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -279.291584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.291584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.546057 (E_RNA) where: Base-Base interactions energy: -178.196 where: short stacking energy: -92.241 Base-Backbone interact. energy: -0.252 local terms energy: -101.098415 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -21.505 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: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -235.256420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.256420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.717171 (E_RNA) where: Base-Base interactions energy: -139.684 where: short stacking energy: -71.616 Base-Backbone interact. energy: 0.604 local terms energy: -96.637602 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -19.141 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: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -241.359583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.359583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.528569 (E_RNA) where: Base-Base interactions energy: -158.586 where: short stacking energy: -83.009 Base-Backbone interact. energy: -1.074 local terms energy: -81.869046 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -326.853152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.853152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.953991 (E_RNA) where: Base-Base interactions energy: -216.851 where: short stacking energy: -123.300 Base-Backbone interact. energy: -0.021 local terms energy: -110.081681 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -29.399 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: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -312.743157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.743157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.842003 (E_RNA) where: Base-Base interactions energy: -201.383 where: short stacking energy: -117.529 Base-Backbone interact. energy: 0.182 local terms energy: -114.641189 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -302.982834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.982834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.334519 (E_RNA) where: Base-Base interactions energy: -200.586 where: short stacking energy: -102.719 Base-Backbone interact. energy: -1.104 local terms energy: -101.644464 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -310.253286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.253286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.998693 (E_RNA) where: Base-Base interactions energy: -194.214 where: short stacking energy: -107.410 Base-Backbone interact. energy: -1.482 local terms energy: -115.303004 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -295.231673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.231673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.901358 (E_RNA) where: Base-Base interactions energy: -187.116 where: short stacking energy: -102.720 Base-Backbone interact. energy: -0.485 local terms energy: -108.300491 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -283.575692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.575692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.319222 (E_RNA) where: Base-Base interactions energy: -175.355 where: short stacking energy: -96.205 Base-Backbone interact. energy: -0.240 local terms energy: -110.724134 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -273.235083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.235083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.703853 (E_RNA) where: Base-Base interactions energy: -177.608 where: short stacking energy: -98.188 Base-Backbone interact. energy: -0.104 local terms energy: -95.992255 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -25.036 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: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -217.412771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.412771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.185391 (E_RNA) where: Base-Base interactions energy: -146.486 where: short stacking energy: -75.436 Base-Backbone interact. energy: -0.997 local terms energy: -70.702166 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -255.965116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.965116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.194706 (E_RNA) where: Base-Base interactions energy: -165.452 where: short stacking energy: -86.477 Base-Backbone interact. energy: -0.042 local terms energy: -90.701549 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -19.381 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: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -240.116563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.116563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.827010 (E_RNA) where: Base-Base interactions energy: -154.681 where: short stacking energy: -80.662 Base-Backbone interact. energy: -0.203 local terms energy: -85.943315 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -15.253 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: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -317.598184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.598184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.287712 (E_RNA) where: Base-Base interactions energy: -208.923 where: short stacking energy: -111.154 Base-Backbone interact. energy: -0.078 local terms energy: -111.286751 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -319.333605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.333605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.356184 (E_RNA) where: Base-Base interactions energy: -206.405 where: short stacking energy: -123.791 Base-Backbone interact. energy: -0.357 local terms energy: -112.594099 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -32.041 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: 148 Temperature: 1.000000 Total energy: -314.256230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.256230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.301366 (E_RNA) where: Base-Base interactions energy: -202.272 where: short stacking energy: -116.717 Base-Backbone interact. energy: -0.593 local terms energy: -111.436527 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -292.274156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.274156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.422894 (E_RNA) where: Base-Base interactions energy: -191.888 where: short stacking energy: -98.810 Base-Backbone interact. energy: 0.986 local terms energy: -101.521249 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -23.260 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -294.318338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.318338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.443955 (E_RNA) where: Base-Base interactions energy: -189.204 where: short stacking energy: -104.844 Base-Backbone interact. energy: -0.308 local terms energy: -104.930991 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -30.642 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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -278.100456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.100456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.334716 (E_RNA) where: Base-Base interactions energy: -173.626 where: short stacking energy: -94.325 Base-Backbone interact. energy: -0.179 local terms energy: -104.529326 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -273.138248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.138248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.455463 (E_RNA) where: Base-Base interactions energy: -178.264 where: short stacking energy: -97.289 Base-Backbone interact. energy: -0.101 local terms energy: -95.090764 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -21.300 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -245.626491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.626491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.923849 (E_RNA) where: Base-Base interactions energy: -169.153 where: short stacking energy: -84.080 Base-Backbone interact. energy: -1.057 local terms energy: -75.714252 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -258.129218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.129218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.291634 (E_RNA) where: Base-Base interactions energy: -165.552 where: short stacking energy: -76.683 Base-Backbone interact. energy: -0.994 local terms energy: -91.745064 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -17.992 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: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -244.552610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.552610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.913080 (E_RNA) where: Base-Base interactions energy: -161.404 where: short stacking energy: -83.714 Base-Backbone interact. energy: -0.168 local terms energy: -83.340733 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -317.557065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.557065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.887794 (E_RNA) where: Base-Base interactions energy: -204.514 where: short stacking energy: -99.725 Base-Backbone interact. energy: -0.043 local terms energy: -114.330741 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -299.853179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.853179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.094661 (E_RNA) where: Base-Base interactions energy: -193.233 where: short stacking energy: -107.342 Base-Backbone interact. energy: -0.874 local terms energy: -105.987981 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -303.864792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.864792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.994305 (E_RNA) where: Base-Base interactions energy: -198.248 where: short stacking energy: -108.855 Base-Backbone interact. energy: -1.886 local terms energy: -103.860588 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -309.784511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.784511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.906746 (E_RNA) where: Base-Base interactions energy: -198.516 where: short stacking energy: -119.425 Base-Backbone interact. energy: -0.042 local terms energy: -111.348825 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -293.921282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.921282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.111717 (E_RNA) where: Base-Base interactions energy: -191.824 where: short stacking energy: -104.747 Base-Backbone interact. energy: -1.465 local terms energy: -100.822716 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -280.314396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.314396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.536347 (E_RNA) where: Base-Base interactions energy: -179.957 where: short stacking energy: -93.906 Base-Backbone interact. energy: 0.501 local terms energy: -101.079639 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -24.534 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: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -261.643896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.643896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.819491 (E_RNA) where: Base-Base interactions energy: -173.790 where: short stacking energy: -90.092 Base-Backbone interact. energy: -0.221 local terms energy: -87.808650 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -257.539259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.539259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.266344 (E_RNA) where: Base-Base interactions energy: -159.538 where: short stacking energy: -87.384 Base-Backbone interact. energy: 0.318 local terms energy: -99.046361 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -24.411 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: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -249.575336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.575336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.846645 (E_RNA) where: Base-Base interactions energy: -158.309 where: short stacking energy: -90.639 Base-Backbone interact. energy: -2.132 local terms energy: -92.405688 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -243.987316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.987316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.502051 (E_RNA) where: Base-Base interactions energy: -170.360 where: short stacking energy: -93.107 Base-Backbone interact. energy: -0.660 local terms energy: -73.482684 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -9.440 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -303.885076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.885076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.189182 (E_RNA) where: Base-Base interactions energy: -202.881 where: short stacking energy: -111.805 Base-Backbone interact. energy: -0.040 local terms energy: -101.268127 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -311.610421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.610421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.771687 (E_RNA) where: Base-Base interactions energy: -208.332 where: short stacking energy: -114.177 Base-Backbone interact. energy: -0.090 local terms energy: -103.350269 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -301.879897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.879897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.212262 (E_RNA) where: Base-Base interactions energy: -196.533 where: short stacking energy: -114.469 Base-Backbone interact. energy: -0.634 local terms energy: -105.044502 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -301.861757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.861757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.042030 (E_RNA) where: Base-Base interactions energy: -189.643 where: short stacking energy: -120.606 Base-Backbone interact. energy: -0.422 local terms energy: -111.977446 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -32.397 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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -306.167954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.167954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.245180 (E_RNA) where: Base-Base interactions energy: -204.893 where: short stacking energy: -118.863 Base-Backbone interact. energy: -0.576 local terms energy: -100.776293 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -290.418820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.418820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.139307 (E_RNA) where: Base-Base interactions energy: -186.489 where: short stacking energy: -108.602 Base-Backbone interact. energy: -0.571 local terms energy: -104.079282 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -29.003 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: 150 Temperature: 1.200000 Total energy: -270.427456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.427456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.846990 (E_RNA) where: Base-Base interactions energy: -178.264 where: short stacking energy: -95.387 Base-Backbone interact. energy: 0.256 local terms energy: -92.838994 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -25.252 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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -275.373454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.373454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.176745 (E_RNA) where: Base-Base interactions energy: -180.436 where: short stacking energy: -102.666 Base-Backbone interact. energy: 0.149 local terms energy: -95.889640 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -246.343402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.343402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.585594 (E_RNA) where: Base-Base interactions energy: -164.919 where: short stacking energy: -88.461 Base-Backbone interact. energy: 1.014 local terms energy: -82.680409 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -271.611061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.611061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.826877 (E_RNA) where: Base-Base interactions energy: -180.934 where: short stacking energy: -104.124 Base-Backbone interact. energy: -0.602 local terms energy: -90.291163 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -314.669778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.669778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.733678 (E_RNA) where: Base-Base interactions energy: -205.029 where: short stacking energy: -118.273 Base-Backbone interact. energy: -0.644 local terms energy: -109.060527 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -317.599013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.599013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.685439 (E_RNA) where: Base-Base interactions energy: -211.803 where: short stacking energy: -130.317 Base-Backbone interact. energy: -0.010 local terms energy: -105.872265 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -315.855757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.855757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.899582 (E_RNA) where: Base-Base interactions energy: -208.332 where: short stacking energy: -104.375 Base-Backbone interact. energy: -0.890 local terms energy: -106.677705 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -25.539 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: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -301.180274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.180274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.453035 (E_RNA) where: Base-Base interactions energy: -191.593 where: short stacking energy: -114.463 Base-Backbone interact. energy: -0.396 local terms energy: -109.463829 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -292.688627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.688627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.387346 (E_RNA) where: Base-Base interactions energy: -181.064 where: short stacking energy: -107.030 Base-Backbone interact. energy: -1.677 local terms energy: -110.645739 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -31.490 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: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -283.358701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.358701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.447260 (E_RNA) where: Base-Base interactions energy: -177.750 where: short stacking energy: -92.430 Base-Backbone interact. energy: -0.581 local terms energy: -105.116858 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -26.981 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: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -274.161564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.161564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.213208 (E_RNA) where: Base-Base interactions energy: -180.711 where: short stacking energy: -101.995 Base-Backbone interact. energy: -0.722 local terms energy: -92.780156 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -263.072679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.072679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.261716 (E_RNA) where: Base-Base interactions energy: -175.320 where: short stacking energy: -94.769 Base-Backbone interact. energy: -0.248 local terms energy: -87.694200 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -19.772 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: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -248.216804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.216804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.429623 (E_RNA) where: Base-Base interactions energy: -163.623 where: short stacking energy: -84.927 Base-Backbone interact. energy: -0.262 local terms energy: -84.544230 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -19.732 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: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -260.256420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.256420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.645841 (E_RNA) where: Base-Base interactions energy: -173.858 where: short stacking energy: -100.836 Base-Backbone interact. energy: -0.821 local terms energy: -85.966726 where: bonds (distance) C4'-P energy: -8.257 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -316.876803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.876803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.876803 (E_RNA) where: Base-Base interactions energy: -208.817 where: short stacking energy: -120.880 Base-Backbone interact. energy: -0.300 local terms energy: -107.759031 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -312.648741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.648741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.724326 (E_RNA) where: Base-Base interactions energy: -203.332 where: short stacking energy: -108.798 Base-Backbone interact. energy: -1.132 local terms energy: -108.259957 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -27.580 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: 152 Temperature: 1.000000 Total energy: -308.942789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.942789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.066805 (E_RNA) where: Base-Base interactions energy: -204.659 where: short stacking energy: -112.808 Base-Backbone interact. energy: -0.241 local terms energy: -104.166879 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -26.308 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: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -309.862184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.862184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.146084 (E_RNA) where: Base-Base interactions energy: -206.578 where: short stacking energy: -109.705 Base-Backbone interact. energy: -0.254 local terms energy: -103.314489 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -27.323 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: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -273.807909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.807909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.860182 (E_RNA) where: Base-Base interactions energy: -168.865 where: short stacking energy: -91.788 Base-Backbone interact. energy: -0.130 local terms energy: -104.865795 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -280.834427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.834427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.040999 (E_RNA) where: Base-Base interactions energy: -171.785 where: short stacking energy: -98.246 Base-Backbone interact. energy: -0.655 local terms energy: -108.600832 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -25.998 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: 152 Temperature: 1.200000 Total energy: -274.376684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.376684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.116296 (E_RNA) where: Base-Base interactions energy: -182.814 where: short stacking energy: -99.013 Base-Backbone interact. energy: -0.247 local terms energy: -94.055598 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -254.718996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.718996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.923016 (E_RNA) where: Base-Base interactions energy: -169.301 where: short stacking energy: -86.595 Base-Backbone interact. energy: -1.592 local terms energy: -84.030188 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -267.812537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.812537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.188119 (E_RNA) where: Base-Base interactions energy: -176.719 where: short stacking energy: -98.586 Base-Backbone interact. energy: -0.239 local terms energy: -91.230499 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -239.834620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.834620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.339947 (E_RNA) where: Base-Base interactions energy: -152.701 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.092 local terms energy: -87.546953 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -332.731693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.731693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.769531 (E_RNA) where: Base-Base interactions energy: -220.485 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.437 local terms energy: -111.847414 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -306.008154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.008154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.415656 (E_RNA) where: Base-Base interactions energy: -201.142 where: short stacking energy: -111.570 Base-Backbone interact. energy: 0.868 local terms energy: -106.141331 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -25.160 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: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -304.394712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.394712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.517362 (E_RNA) where: Base-Base interactions energy: -199.493 where: short stacking energy: -111.287 Base-Backbone interact. energy: -0.589 local terms energy: -104.435146 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -304.478703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.478703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.088318 (E_RNA) where: Base-Base interactions energy: -200.413 where: short stacking energy: -109.541 Base-Backbone interact. energy: 0.210 local terms energy: -104.885091 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -26.514 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: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -286.148970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.148970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.413101 (E_RNA) where: Base-Base interactions energy: -183.177 where: short stacking energy: -98.895 Base-Backbone interact. energy: -0.307 local terms energy: -102.929356 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -275.399893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.399893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.652068 (E_RNA) where: Base-Base interactions energy: -174.580 where: short stacking energy: -90.601 Base-Backbone interact. energy: -0.741 local terms energy: -100.330347 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -18.786 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: 153 Temperature: 1.200000 Total energy: -277.250338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.250338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.675080 (E_RNA) where: Base-Base interactions energy: -180.396 where: short stacking energy: -97.467 Base-Backbone interact. energy: -0.337 local terms energy: -96.941901 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -25.544 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: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -264.807018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.807018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.853323 (E_RNA) where: Base-Base interactions energy: -166.685 where: short stacking energy: -84.965 Base-Backbone interact. energy: -0.579 local terms energy: -97.589315 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -249.199294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.199294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.416793 (E_RNA) where: Base-Base interactions energy: -169.439 where: short stacking energy: -95.468 Base-Backbone interact. energy: -0.447 local terms energy: -79.530375 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -11.632 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -21.044 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: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -275.020815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.020815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.680417 (E_RNA) where: Base-Base interactions energy: -171.611 where: short stacking energy: -100.591 Base-Backbone interact. energy: -0.137 local terms energy: -103.932170 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -28.058 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: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -317.296832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.296832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.383929 (E_RNA) where: Base-Base interactions energy: -207.477 where: short stacking energy: -119.721 Base-Backbone interact. energy: -0.261 local terms energy: -109.645633 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -28.550 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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -317.827530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.827530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.088406 (E_RNA) where: Base-Base interactions energy: -202.775 where: short stacking energy: -111.651 Base-Backbone interact. energy: -1.129 local terms energy: -114.184174 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -30.982 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -306.237828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.237828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.582361 (E_RNA) where: Base-Base interactions energy: -195.215 where: short stacking energy: -105.260 Base-Backbone interact. energy: -0.112 local terms energy: -111.255583 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -29.555 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: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -298.620654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.620654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.705228 (E_RNA) where: Base-Base interactions energy: -192.848 where: short stacking energy: -108.498 Base-Backbone interact. energy: -0.000 local terms energy: -105.856964 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -29.623 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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -282.248575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.248575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.345338 (E_RNA) where: Base-Base interactions energy: -184.650 where: short stacking energy: -103.264 Base-Backbone interact. energy: -0.634 local terms energy: -99.062027 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -293.725998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.725998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.025659 (E_RNA) where: Base-Base interactions energy: -193.746 where: short stacking energy: -107.845 Base-Backbone interact. energy: 0.086 local terms energy: -100.365463 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -27.247 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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -283.455280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.455280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.612862 (E_RNA) where: Base-Base interactions energy: -186.721 where: short stacking energy: -109.476 Base-Backbone interact. energy: -1.075 local terms energy: -95.816834 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -268.131547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.131547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.404551 (E_RNA) where: Base-Base interactions energy: -179.084 where: short stacking energy: -101.015 Base-Backbone interact. energy: -1.208 local terms energy: -88.113227 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -264.451226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.451226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.821537 (E_RNA) where: Base-Base interactions energy: -182.200 where: short stacking energy: -104.193 Base-Backbone interact. energy: -0.487 local terms energy: -82.134022 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -245.184283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.184283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.292309 (E_RNA) where: Base-Base interactions energy: -157.817 where: short stacking energy: -81.130 Base-Backbone interact. energy: -0.138 local terms energy: -88.336940 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -317.046410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.046410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.076919 (E_RNA) where: Base-Base interactions energy: -208.394 where: short stacking energy: -112.064 Base-Backbone interact. energy: -0.719 local terms energy: -107.963555 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -313.844256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.844256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.879854 (E_RNA) where: Base-Base interactions energy: -202.352 where: short stacking energy: -115.633 Base-Backbone interact. energy: -0.019 local terms energy: -111.509047 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -294.518884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.518884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.565925 (E_RNA) where: Base-Base interactions energy: -197.355 where: short stacking energy: -111.725 Base-Backbone interact. energy: -0.735 local terms energy: -96.475942 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -21.766 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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -292.157837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.157837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.410922 (E_RNA) where: Base-Base interactions energy: -185.863 where: short stacking energy: -99.915 Base-Backbone interact. energy: -2.078 local terms energy: -107.470094 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -298.096401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.096401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.499550 (E_RNA) where: Base-Base interactions energy: -196.953 where: short stacking energy: -105.751 Base-Backbone interact. energy: -0.024 local terms energy: -101.523302 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -277.844712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.844712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.195987 (E_RNA) where: Base-Base interactions energy: -177.410 where: short stacking energy: -93.229 Base-Backbone interact. energy: -0.459 local terms energy: -100.327276 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -269.438978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.438978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.666908 (E_RNA) where: Base-Base interactions energy: -173.663 where: short stacking energy: -89.124 Base-Backbone interact. energy: -0.885 local terms energy: -95.118897 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -265.030830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.030830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.245507 (E_RNA) where: Base-Base interactions energy: -185.297 where: short stacking energy: -102.292 Base-Backbone interact. energy: -0.366 local terms energy: -79.582578 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -11.625 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -25.590 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: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -247.781500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.781500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.206312 (E_RNA) where: Base-Base interactions energy: -160.145 where: short stacking energy: -86.894 Base-Backbone interact. energy: -0.044 local terms energy: -88.016979 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -22.273 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: 155 Temperature: 1.350000 Total energy: -238.983872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.983872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.350677 (E_RNA) where: Base-Base interactions energy: -159.507 where: short stacking energy: -77.264 Base-Backbone interact. energy: -0.295 local terms energy: -79.549527 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -319.946492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.946492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.205596 (E_RNA) where: Base-Base interactions energy: -205.688 where: short stacking energy: -120.306 Base-Backbone interact. energy: -0.519 local terms energy: -113.999027 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -30.634 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: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -303.338764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.338764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.348129 (E_RNA) where: Base-Base interactions energy: -200.691 where: short stacking energy: -102.238 Base-Backbone interact. energy: -0.142 local terms energy: -102.515254 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -314.095783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.095783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.377232 (E_RNA) where: Base-Base interactions energy: -211.195 where: short stacking energy: -112.752 Base-Backbone interact. energy: -0.587 local terms energy: -102.595562 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -27.001 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: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -296.462378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.462378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.509709 (E_RNA) where: Base-Base interactions energy: -191.576 where: short stacking energy: -105.952 Base-Backbone interact. energy: -0.513 local terms energy: -104.420872 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -288.862914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.862914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.362384 (E_RNA) where: Base-Base interactions energy: -193.716 where: short stacking energy: -104.851 Base-Backbone interact. energy: -0.011 local terms energy: -95.635010 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -290.706896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.706896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.847255 (E_RNA) where: Base-Base interactions energy: -195.751 where: short stacking energy: -114.027 Base-Backbone interact. energy: -0.956 local terms energy: -94.140137 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -281.305448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.305448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.513669 (E_RNA) where: Base-Base interactions energy: -186.080 where: short stacking energy: -103.219 Base-Backbone interact. energy: -0.457 local terms energy: -94.976741 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -24.949 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: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -263.214510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.214510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.707808 (E_RNA) where: Base-Base interactions energy: -183.415 where: short stacking energy: -94.210 Base-Backbone interact. energy: -0.036 local terms energy: -80.256293 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -21.646 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: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -249.319113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.319113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.446363 (E_RNA) where: Base-Base interactions energy: -166.590 where: short stacking energy: -94.824 Base-Backbone interact. energy: 0.010 local terms energy: -85.866615 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -256.902446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.902446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.435152 (E_RNA) where: Base-Base interactions energy: -169.942 where: short stacking energy: -96.451 Base-Backbone interact. energy: -2.148 local terms energy: -85.345133 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -22.234 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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -313.980635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.980635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.176410 (E_RNA) where: Base-Base interactions energy: -210.727 where: short stacking energy: -121.742 Base-Backbone interact. energy: -0.704 local terms energy: -102.745131 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -28.461 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: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -328.726209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.726209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.770453 (E_RNA) where: Base-Base interactions energy: -208.796 where: short stacking energy: -113.889 Base-Backbone interact. energy: -0.327 local terms energy: -119.647714 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -29.234 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: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -306.489649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.489649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.658483 (E_RNA) where: Base-Base interactions energy: -202.000 where: short stacking energy: -110.544 Base-Backbone interact. energy: -0.036 local terms energy: -104.623111 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -30.173 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: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -301.759604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.759604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.951410 (E_RNA) where: Base-Base interactions energy: -197.010 where: short stacking energy: -105.547 Base-Backbone interact. energy: -0.762 local terms energy: -104.179526 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -31.247 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -290.536951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.536951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.646012 (E_RNA) where: Base-Base interactions energy: -190.283 where: short stacking energy: -106.827 Base-Backbone interact. energy: -0.516 local terms energy: -99.847106 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -26.621 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -277.623535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.623535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.712124 (E_RNA) where: Base-Base interactions energy: -182.289 where: short stacking energy: -98.568 Base-Backbone interact. energy: -0.104 local terms energy: -95.318790 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -21.253 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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -284.042331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.042331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.736072 (E_RNA) where: Base-Base interactions energy: -183.894 where: short stacking energy: -106.359 Base-Backbone interact. energy: -0.523 local terms energy: -100.319275 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -32.730 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: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -274.809946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.809946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.186029 (E_RNA) where: Base-Base interactions energy: -175.829 where: short stacking energy: -97.608 Base-Backbone interact. energy: -0.229 local terms energy: -99.127466 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -255.934102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.934102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.190328 (E_RNA) where: Base-Base interactions energy: -163.280 where: short stacking energy: -90.947 Base-Backbone interact. energy: -1.020 local terms energy: -92.890531 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -247.947397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.947397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.149565 (E_RNA) where: Base-Base interactions energy: -160.363 where: short stacking energy: -79.058 Base-Backbone interact. energy: -0.525 local terms energy: -87.261243 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -19.754 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: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -319.242315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.242315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.457211 (E_RNA) where: Base-Base interactions energy: -209.415 where: short stacking energy: -117.012 Base-Backbone interact. energy: -0.641 local terms energy: -109.401962 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -26.687 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -314.471162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.471162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.553171 (E_RNA) where: Base-Base interactions energy: -203.491 where: short stacking energy: -119.282 Base-Backbone interact. energy: -0.004 local terms energy: -111.058568 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -29.681 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -303.171460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.171460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.237119 (E_RNA) where: Base-Base interactions energy: -204.653 where: short stacking energy: -111.347 Base-Backbone interact. energy: -1.278 local terms energy: -97.306142 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -26.890 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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -295.505948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.505948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.737716 (E_RNA) where: Base-Base interactions energy: -187.920 where: short stacking energy: -102.911 Base-Backbone interact. energy: -1.019 local terms energy: -106.799154 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -28.105 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: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -279.543664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.543664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.720768 (E_RNA) where: Base-Base interactions energy: -184.058 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.205 local terms energy: -95.457680 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -274.479804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.479804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.542598 (E_RNA) where: Base-Base interactions energy: -183.279 where: short stacking energy: -94.747 Base-Backbone interact. energy: -0.835 local terms energy: -90.428751 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -20.108 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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -284.974332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.974332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.179202 (E_RNA) where: Base-Base interactions energy: -181.474 where: short stacking energy: -96.357 Base-Backbone interact. energy: -0.258 local terms energy: -103.447323 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -266.764034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.764034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.971012 (E_RNA) where: Base-Base interactions energy: -173.534 where: short stacking energy: -94.592 Base-Backbone interact. energy: -0.213 local terms energy: -93.224145 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -252.202409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.202409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.736372 (E_RNA) where: Base-Base interactions energy: -169.611 where: short stacking energy: -96.964 Base-Backbone interact. energy: -0.898 local terms energy: -82.226620 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -10.425 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -222.638031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.638031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.298811 (E_RNA) where: Base-Base interactions energy: -143.783 where: short stacking energy: -81.495 Base-Backbone interact. energy: -0.174 local terms energy: -79.341859 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -18.208 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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -327.159933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.159933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.267859 (E_RNA) where: Base-Base interactions energy: -217.493 where: short stacking energy: -120.467 Base-Backbone interact. energy: -0.988 local terms energy: -108.787199 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -25.697 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -314.724080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.724080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.807585 (E_RNA) where: Base-Base interactions energy: -200.684 where: short stacking energy: -116.860 Base-Backbone interact. energy: -0.083 local terms energy: -114.040018 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -29.301 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: 159 Temperature: 1.000000 Total energy: -295.833094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.833094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.007091 (E_RNA) where: Base-Base interactions energy: -194.389 where: short stacking energy: -97.524 Base-Backbone interact. energy: -0.823 local terms energy: -100.794601 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -308.708908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.708908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.825644 (E_RNA) where: Base-Base interactions energy: -193.833 where: short stacking energy: -108.910 Base-Backbone interact. energy: -1.032 local terms energy: -113.960426 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -31.881 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: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -288.472577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.472577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.730260 (E_RNA) where: Base-Base interactions energy: -180.806 where: short stacking energy: -100.170 Base-Backbone interact. energy: -0.367 local terms energy: -107.557320 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -286.982480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.982480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.135263 (E_RNA) where: Base-Base interactions energy: -184.831 where: short stacking energy: -98.514 Base-Backbone interact. energy: -0.196 local terms energy: -102.108753 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -280.328189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.328189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.071364 (E_RNA) where: Base-Base interactions energy: -191.208 where: short stacking energy: -111.599 Base-Backbone interact. energy: -0.098 local terms energy: -91.765969 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -260.757444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.757444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.117584 (E_RNA) where: Base-Base interactions energy: -169.812 where: short stacking energy: -88.962 Base-Backbone interact. energy: -1.116 local terms energy: -91.188979 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -250.541071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.541071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.162216 (E_RNA) where: Base-Base interactions energy: -170.916 where: short stacking energy: -90.657 Base-Backbone interact. energy: -0.129 local terms energy: -80.117584 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -22.257 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: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -242.984231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.984231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.436120 (E_RNA) where: Base-Base interactions energy: -155.665 where: short stacking energy: -88.341 Base-Backbone interact. energy: -0.014 local terms energy: -88.756402 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -326.345894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.345894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.345894 (E_RNA) where: Base-Base interactions energy: -210.096 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.254 local terms energy: -115.995438 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -314.990227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.990227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.176016 (E_RNA) where: Base-Base interactions energy: -210.291 where: short stacking energy: -115.771 Base-Backbone interact. energy: -0.735 local terms energy: -104.149660 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -25.974 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: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -302.770260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.770260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.979616 (E_RNA) where: Base-Base interactions energy: -192.169 where: short stacking energy: -107.578 Base-Backbone interact. energy: -0.010 local terms energy: -110.800356 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -293.842554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.842554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.931187 (E_RNA) where: Base-Base interactions energy: -184.261 where: short stacking energy: -97.692 Base-Backbone interact. energy: -0.312 local terms energy: -109.358142 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -293.186043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.186043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.238819 (E_RNA) where: Base-Base interactions energy: -191.125 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.746 local terms energy: -101.367585 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -275.774523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.774523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.873928 (E_RNA) where: Base-Base interactions energy: -175.298 where: short stacking energy: -92.687 Base-Backbone interact. energy: 0.104 local terms energy: -100.679920 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -280.890217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.890217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.301947 (E_RNA) where: Base-Base interactions energy: -183.630 where: short stacking energy: -106.032 Base-Backbone interact. energy: -0.396 local terms energy: -97.276673 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -26.534 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: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -270.382156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.382156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.781088 (E_RNA) where: Base-Base interactions energy: -176.488 where: short stacking energy: -99.763 Base-Backbone interact. energy: 0.774 local terms energy: -95.067110 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -274.775668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.775668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.173621 (E_RNA) where: Base-Base interactions energy: -187.460 where: short stacking energy: -113.179 Base-Backbone interact. energy: -0.057 local terms energy: -87.656207 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -29.306 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: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -259.391501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.391501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.794899 (E_RNA) where: Base-Base interactions energy: -160.684 where: short stacking energy: -90.862 Base-Backbone interact. energy: -1.090 local terms energy: -98.020926 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -318.631297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.631297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.967997 (E_RNA) where: Base-Base interactions energy: -208.698 where: short stacking energy: -120.389 Base-Backbone interact. energy: -0.373 local terms energy: -109.896547 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -28.670 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -317.263231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.263231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.263231 (E_RNA) where: Base-Base interactions energy: -205.918 where: short stacking energy: -126.706 Base-Backbone interact. energy: -0.175 local terms energy: -111.170222 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -33.842 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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -312.991238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.991238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.140332 (E_RNA) where: Base-Base interactions energy: -205.111 where: short stacking energy: -112.826 Base-Backbone interact. energy: 0.290 local terms energy: -108.319274 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -25.012 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: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -300.898470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.898470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.966171 (E_RNA) where: Base-Base interactions energy: -198.914 where: short stacking energy: -112.441 Base-Backbone interact. energy: -0.291 local terms energy: -101.761129 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -30.658 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: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -291.808779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.808779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.833780 (E_RNA) where: Base-Base interactions energy: -186.159 where: short stacking energy: -105.328 Base-Backbone interact. energy: -0.173 local terms energy: -105.501540 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -290.965902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.965902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.159420 (E_RNA) where: Base-Base interactions energy: -190.181 where: short stacking energy: -106.712 Base-Backbone interact. energy: 0.875 local terms energy: -101.853618 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -267.468806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.468806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.854217 (E_RNA) where: Base-Base interactions energy: -175.846 where: short stacking energy: -91.981 Base-Backbone interact. energy: -1.225 local terms energy: -90.782529 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -22.102 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -274.529373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.529373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.222358 (E_RNA) where: Base-Base interactions energy: -172.365 where: short stacking energy: -88.976 Base-Backbone interact. energy: -2.678 local terms energy: -100.178685 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -21.608 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -263.197142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.197142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.683476 (E_RNA) where: Base-Base interactions energy: -173.649 where: short stacking energy: -94.703 Base-Backbone interact. energy: -0.895 local terms energy: -89.139772 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -23.774 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: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -262.974035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.974035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.181840 (E_RNA) where: Base-Base interactions energy: -173.614 where: short stacking energy: -93.281 Base-Backbone interact. energy: -1.612 local terms energy: -87.955797 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -27.906 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: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -325.812752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.812752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.080391 (E_RNA) where: Base-Base interactions energy: -211.229 where: short stacking energy: -123.406 Base-Backbone interact. energy: -0.238 local terms energy: -114.613587 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -29.991 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: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -310.390827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.390827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.591669 (E_RNA) where: Base-Base interactions energy: -202.816 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.006 local terms energy: -107.769702 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -317.241956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.241956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.390938 (E_RNA) where: Base-Base interactions energy: -208.366 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.296 local terms energy: -108.728304 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -26.913 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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -295.224156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.224156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.411510 (E_RNA) where: Base-Base interactions energy: -187.911 where: short stacking energy: -106.559 Base-Backbone interact. energy: -1.724 local terms energy: -105.776037 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -28.369 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: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -300.801711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.801711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.143609 (E_RNA) where: Base-Base interactions energy: -198.181 where: short stacking energy: -112.148 Base-Backbone interact. energy: -0.891 local terms energy: -102.071734 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -26.442 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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -286.038248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.038248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.060242 (E_RNA) where: Base-Base interactions energy: -188.516 where: short stacking energy: -104.076 Base-Backbone interact. energy: -0.596 local terms energy: -96.948138 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -26.033 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: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -261.913583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.913583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.977635 (E_RNA) where: Base-Base interactions energy: -166.375 where: short stacking energy: -84.004 Base-Backbone interact. energy: -1.375 local terms energy: -94.227581 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -21.175 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: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -259.775414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.775414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.112597 (E_RNA) where: Base-Base interactions energy: -167.356 where: short stacking energy: -83.237 Base-Backbone interact. energy: -0.070 local terms energy: -93.686653 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -270.664300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.664300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.852793 (E_RNA) where: Base-Base interactions energy: -180.453 where: short stacking energy: -92.460 Base-Backbone interact. energy: -0.569 local terms energy: -89.831547 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -249.488461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.488461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.591577 (E_RNA) where: Base-Base interactions energy: -167.725 where: short stacking energy: -89.761 Base-Backbone interact. energy: 1.311 local terms energy: -83.177409 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -324.313891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.313891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.425859 (E_RNA) where: Base-Base interactions energy: -218.462 where: short stacking energy: -124.262 Base-Backbone interact. energy: -0.321 local terms energy: -105.642695 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -32.018 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: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -313.714988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.714988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.101255 (E_RNA) where: Base-Base interactions energy: -208.364 where: short stacking energy: -119.447 Base-Backbone interact. energy: -0.043 local terms energy: -105.693943 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -30.624 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: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -299.179043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.179043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.396123 (E_RNA) where: Base-Base interactions energy: -196.199 where: short stacking energy: -106.269 Base-Backbone interact. energy: -0.791 local terms energy: -102.406633 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -29.303 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: 163 Temperature: 1.050000 Total energy: -302.336216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.336216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.075855 (E_RNA) where: Base-Base interactions energy: -191.809 where: short stacking energy: -107.776 Base-Backbone interact. energy: 0.283 local terms energy: -111.549099 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -29.578 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: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -284.450560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.450560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.226518 (E_RNA) where: Base-Base interactions energy: -183.661 where: short stacking energy: -107.975 Base-Backbone interact. energy: -1.231 local terms energy: -100.334664 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -26.633 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: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -293.551153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.551153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.602838 (E_RNA) where: Base-Base interactions energy: -197.688 where: short stacking energy: -111.795 Base-Backbone interact. energy: -0.033 local terms energy: -95.881754 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -274.682929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.682929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.132902 (E_RNA) where: Base-Base interactions energy: -172.844 where: short stacking energy: -99.900 Base-Backbone interact. energy: -0.046 local terms energy: -102.242500 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -277.786065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.786065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.033442 (E_RNA) where: Base-Base interactions energy: -188.502 where: short stacking energy: -106.176 Base-Backbone interact. energy: -1.268 local terms energy: -88.263021 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -254.871991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.871991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.180333 (E_RNA) where: Base-Base interactions energy: -168.910 where: short stacking energy: -93.594 Base-Backbone interact. energy: -0.544 local terms energy: -85.727017 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -24.149 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: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -256.929368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.929368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.008014 (E_RNA) where: Base-Base interactions energy: -169.709 where: short stacking energy: -97.738 Base-Backbone interact. energy: 1.167 local terms energy: -89.465916 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -330.512156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.512156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.877762 (E_RNA) where: Base-Base interactions energy: -219.380 where: short stacking energy: -122.882 Base-Backbone interact. energy: -1.290 local terms energy: -110.207322 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -32.239 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: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -308.041812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.041812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.044179 (E_RNA) where: Base-Base interactions energy: -200.854 where: short stacking energy: -117.509 Base-Backbone interact. energy: -0.055 local terms energy: -107.135070 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -302.167345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.167345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.208647 (E_RNA) where: Base-Base interactions energy: -197.859 where: short stacking energy: -109.335 Base-Backbone interact. energy: -0.060 local terms energy: -104.289513 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -28.532 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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -290.908904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.908904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.925232 (E_RNA) where: Base-Base interactions energy: -187.887 where: short stacking energy: -101.530 Base-Backbone interact. energy: -2.892 local terms energy: -100.145262 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -27.099 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: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -286.750020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.750020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.945888 (E_RNA) where: Base-Base interactions energy: -185.002 where: short stacking energy: -107.508 Base-Backbone interact. energy: -1.384 local terms energy: -100.560265 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -277.095945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.095945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.160165 (E_RNA) where: Base-Base interactions energy: -180.376 where: short stacking energy: -94.116 Base-Backbone interact. energy: -0.193 local terms energy: -96.590496 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -19.950 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: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -279.284429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.284429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.618900 (E_RNA) where: Base-Base interactions energy: -181.923 where: short stacking energy: -85.904 Base-Backbone interact. energy: -0.887 local terms energy: -96.808398 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -275.955020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.955020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.963713 (E_RNA) where: Base-Base interactions energy: -183.748 where: short stacking energy: -94.589 Base-Backbone interact. energy: -0.016 local terms energy: -92.199772 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -10.960 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -266.235509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.235509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.253258 (E_RNA) where: Base-Base interactions energy: -178.625 where: short stacking energy: -96.114 Base-Backbone interact. energy: -1.033 local terms energy: -86.595060 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -256.501639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.501639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.028146 (E_RNA) where: Base-Base interactions energy: -177.448 where: short stacking energy: -93.266 Base-Backbone interact. energy: -0.066 local terms energy: -79.514378 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -16.730 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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -318.854446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.854446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.960867 (E_RNA) where: Base-Base interactions energy: -213.607 where: short stacking energy: -117.303 Base-Backbone interact. energy: -0.402 local terms energy: -104.952145 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -318.153020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.153020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.066064 (E_RNA) where: Base-Base interactions energy: -211.109 where: short stacking energy: -107.646 Base-Backbone interact. energy: -0.342 local terms energy: -108.615785 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -306.365586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.365586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.477626 (E_RNA) where: Base-Base interactions energy: -196.409 where: short stacking energy: -116.942 Base-Backbone interact. energy: -0.047 local terms energy: -110.021223 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -33.582 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: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -282.902100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.902100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.934524 (E_RNA) where: Base-Base interactions energy: -192.458 where: short stacking energy: -93.505 Base-Backbone interact. energy: -0.206 local terms energy: -91.270476 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -290.939896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.939896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.043051 (E_RNA) where: Base-Base interactions energy: -185.642 where: short stacking energy: -101.621 Base-Backbone interact. energy: -1.165 local terms energy: -104.236715 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -27.666 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: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -297.049201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.049201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.068031 (E_RNA) where: Base-Base interactions energy: -193.590 where: short stacking energy: -102.929 Base-Backbone interact. energy: -0.610 local terms energy: -102.867793 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -254.847018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.847018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.992894 (E_RNA) where: Base-Base interactions energy: -160.368 where: short stacking energy: -85.856 Base-Backbone interact. energy: -0.049 local terms energy: -94.576347 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -18.205 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: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -261.893894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.893894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.687279 (E_RNA) where: Base-Base interactions energy: -173.867 where: short stacking energy: -97.338 Base-Backbone interact. energy: -0.623 local terms energy: -88.196741 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -269.521693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.521693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.452888 (E_RNA) where: Base-Base interactions energy: -181.624 where: short stacking energy: -102.629 Base-Backbone interact. energy: 0.883 local terms energy: -89.712483 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -254.054059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.054059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.181866 (E_RNA) where: Base-Base interactions energy: -171.325 where: short stacking energy: -88.693 Base-Backbone interact. energy: -0.322 local terms energy: -82.534181 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -315.712863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.712863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.780686 (E_RNA) where: Base-Base interactions energy: -206.065 where: short stacking energy: -115.229 Base-Backbone interact. energy: -0.008 local terms energy: -109.707867 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -322.276491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.276491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.417764 (E_RNA) where: Base-Base interactions energy: -211.638 where: short stacking energy: -114.001 Base-Backbone interact. energy: -1.413 local terms energy: -109.366048 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -24.984 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -304.414956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.414956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.449256 (E_RNA) where: Base-Base interactions energy: -198.633 where: short stacking energy: -112.464 Base-Backbone interact. energy: -0.156 local terms energy: -105.659359 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -30.430 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -295.871142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.871142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.871142 (E_RNA) where: Base-Base interactions energy: -191.989 where: short stacking energy: -100.949 Base-Backbone interact. energy: -0.155 local terms energy: -103.726364 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -291.644762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.644762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.926937 (E_RNA) where: Base-Base interactions energy: -190.850 where: short stacking energy: -107.473 Base-Backbone interact. energy: -0.566 local terms energy: -100.510715 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -28.863 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: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -277.598801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.598801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.864145 (E_RNA) where: Base-Base interactions energy: -177.062 where: short stacking energy: -87.304 Base-Backbone interact. energy: -1.165 local terms energy: -99.637151 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -22.864 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: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -265.094148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.094148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.278724 (E_RNA) where: Base-Base interactions energy: -170.952 where: short stacking energy: -91.663 Base-Backbone interact. energy: -0.062 local terms energy: -94.264656 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -257.645484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.645484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.830777 (E_RNA) where: Base-Base interactions energy: -170.666 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.336 local terms energy: -86.829060 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -255.807148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.807148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.918196 (E_RNA) where: Base-Base interactions energy: -169.460 where: short stacking energy: -89.329 Base-Backbone interact. energy: -0.002 local terms energy: -86.455873 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -246.325974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.325974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.646965 (E_RNA) where: Base-Base interactions energy: -169.233 where: short stacking energy: -84.699 Base-Backbone interact. energy: -0.100 local terms energy: -77.313576 where: bonds (distance) C4'-P energy: -6.406 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -18.705 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: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -315.987610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.987610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.027580 (E_RNA) where: Base-Base interactions energy: -206.921 where: short stacking energy: -114.198 Base-Backbone interact. energy: -0.362 local terms energy: -108.745226 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -316.193067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.193067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.197720 (E_RNA) where: Base-Base interactions energy: -212.797 where: short stacking energy: -113.868 Base-Backbone interact. energy: -0.656 local terms energy: -102.744911 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -307.095780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.095780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.167680 (E_RNA) where: Base-Base interactions energy: -197.186 where: short stacking energy: -114.346 Base-Backbone interact. energy: -0.600 local terms energy: -109.381681 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -313.328850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.328850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.569486 (E_RNA) where: Base-Base interactions energy: -211.875 where: short stacking energy: -116.576 Base-Backbone interact. energy: -0.285 local terms energy: -101.408691 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -32.559 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: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -296.485073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.485073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.906785 (E_RNA) where: Base-Base interactions energy: -190.778 where: short stacking energy: -110.991 Base-Backbone interact. energy: -0.044 local terms energy: -106.085459 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -283.197428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.197428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.426675 (E_RNA) where: Base-Base interactions energy: -183.042 where: short stacking energy: -95.709 Base-Backbone interact. energy: -0.237 local terms energy: -100.147826 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -25.939 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: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -260.073434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.073434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.372881 (E_RNA) where: Base-Base interactions energy: -168.287 where: short stacking energy: -92.461 Base-Backbone interact. energy: -0.177 local terms energy: -91.908839 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -267.894087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.894087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.315740 (E_RNA) where: Base-Base interactions energy: -179.689 where: short stacking energy: -110.216 Base-Backbone interact. energy: -0.953 local terms energy: -87.674497 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -28.299 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: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -254.268974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.268974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.469171 (E_RNA) where: Base-Base interactions energy: -164.046 where: short stacking energy: -88.694 Base-Backbone interact. energy: -1.725 local terms energy: -88.697478 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -22.785 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: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -235.461193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.461193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.174134 (E_RNA) where: Base-Base interactions energy: -162.210 where: short stacking energy: -81.079 Base-Backbone interact. energy: -1.083 local terms energy: -74.881659 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 2.713 (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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -320.374265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.374265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.425375 (E_RNA) where: Base-Base interactions energy: -204.248 where: short stacking energy: -111.580 Base-Backbone interact. energy: -0.909 local terms energy: -115.268777 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -308.054684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.054684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.143691 (E_RNA) where: Base-Base interactions energy: -194.958 where: short stacking energy: -111.695 Base-Backbone interact. energy: -0.556 local terms energy: -112.629818 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -301.467036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.467036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.604434 (E_RNA) where: Base-Base interactions energy: -193.278 where: short stacking energy: -109.559 Base-Backbone interact. energy: -0.197 local terms energy: -108.129004 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -30.460 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -295.879983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.879983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.156671 (E_RNA) where: Base-Base interactions energy: -195.655 where: short stacking energy: -115.616 Base-Backbone interact. energy: -0.001 local terms energy: -100.501100 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -297.415873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.415873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.449976 (E_RNA) where: Base-Base interactions energy: -193.516 where: short stacking energy: -110.163 Base-Backbone interact. energy: -0.687 local terms energy: -103.247327 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -28.864 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -290.756087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.756087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.330558 (E_RNA) where: Base-Base interactions energy: -196.235 where: short stacking energy: -117.068 Base-Backbone interact. energy: -1.671 local terms energy: -93.424502 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -23.433 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -278.481332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.481332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.531436 (E_RNA) where: Base-Base interactions energy: -176.163 where: short stacking energy: -100.981 Base-Backbone interact. energy: 0.895 local terms energy: -103.263660 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -283.204795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.204795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.501584 (E_RNA) where: Base-Base interactions energy: -180.097 where: short stacking energy: -93.981 Base-Backbone interact. energy: -0.486 local terms energy: -102.918524 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -253.860736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.860736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.086915 (E_RNA) where: Base-Base interactions energy: -162.337 where: short stacking energy: -85.281 Base-Backbone interact. energy: -0.049 local terms energy: -92.701368 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -21.358 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: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -245.295156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.295156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.732274 (E_RNA) where: Base-Base interactions energy: -164.045 where: short stacking energy: -94.350 Base-Backbone interact. energy: -0.734 local terms energy: -80.952969 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -25.181 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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -316.313730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.313730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.416436 (E_RNA) where: Base-Base interactions energy: -201.538 where: short stacking energy: -113.809 Base-Backbone interact. energy: -2.673 local terms energy: -112.204751 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -318.307213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.307213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.373393 (E_RNA) where: Base-Base interactions energy: -213.581 where: short stacking energy: -112.885 Base-Backbone interact. energy: -0.933 local terms energy: -104.859867 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -30.333 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: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -310.894890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.894890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.967472 (E_RNA) where: Base-Base interactions energy: -202.547 where: short stacking energy: -118.911 Base-Backbone interact. energy: -0.164 local terms energy: -108.256456 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -26.835 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -296.184616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.184616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.563014 (E_RNA) where: Base-Base interactions energy: -192.582 where: short stacking energy: -116.307 Base-Backbone interact. energy: -0.260 local terms energy: -103.721746 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -28.448 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: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -294.207724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.207724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.376322 (E_RNA) where: Base-Base interactions energy: -190.527 where: short stacking energy: -101.447 Base-Backbone interact. energy: -1.347 local terms energy: -102.502562 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -273.860193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.860193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.014734 (E_RNA) where: Base-Base interactions energy: -182.011 where: short stacking energy: -82.762 Base-Backbone interact. energy: -0.336 local terms energy: -91.666955 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -278.156150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.156150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.348867 (E_RNA) where: Base-Base interactions energy: -172.862 where: short stacking energy: -101.987 Base-Backbone interact. energy: -0.146 local terms energy: -106.340943 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -29.865 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: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -275.860114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.860114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.969664 (E_RNA) where: Base-Base interactions energy: -179.355 where: short stacking energy: -95.217 Base-Backbone interact. energy: -1.236 local terms energy: -95.378261 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -259.077321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.077321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.157913 (E_RNA) where: Base-Base interactions energy: -161.357 where: short stacking energy: -89.070 Base-Backbone interact. energy: -0.235 local terms energy: -97.566279 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -262.905196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.905196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.204922 (E_RNA) where: Base-Base interactions energy: -170.992 where: short stacking energy: -100.252 Base-Backbone interact. energy: -0.466 local terms energy: -91.747042 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -316.829299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.829299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.132794 (E_RNA) where: Base-Base interactions energy: -201.379 where: short stacking energy: -119.352 Base-Backbone interact. energy: -0.602 local terms energy: -115.152555 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -311.753431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.753431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.099550 (E_RNA) where: Base-Base interactions energy: -201.457 where: short stacking energy: -113.215 Base-Backbone interact. energy: -0.003 local terms energy: -110.639660 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -320.288701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.288701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.442359 (E_RNA) where: Base-Base interactions energy: -207.945 where: short stacking energy: -125.945 Base-Backbone interact. energy: -0.868 local terms energy: -111.629005 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -304.789008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.789008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.991838 (E_RNA) where: Base-Base interactions energy: -207.186 where: short stacking energy: -114.318 Base-Backbone interact. energy: -0.034 local terms energy: -97.772235 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -29.935 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: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -290.289740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.289740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.391747 (E_RNA) where: Base-Base interactions energy: -187.161 where: short stacking energy: -105.847 Base-Backbone interact. energy: -1.366 local terms energy: -101.865246 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -25.885 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: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -279.543190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.543190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.647912 (E_RNA) where: Base-Base interactions energy: -180.550 where: short stacking energy: -89.352 Base-Backbone interact. energy: -0.131 local terms energy: -98.967128 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -25.133 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -276.906622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.906622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.404808 (E_RNA) where: Base-Base interactions energy: -172.749 where: short stacking energy: -94.808 Base-Backbone interact. energy: -0.862 local terms energy: -103.793907 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -283.161061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.161061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.638734 (E_RNA) where: Base-Base interactions energy: -183.918 where: short stacking energy: -109.696 Base-Backbone interact. energy: -0.239 local terms energy: -99.481407 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -30.049 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: 170 Temperature: 1.300000 Total energy: -279.453280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.453280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.479305 (E_RNA) where: Base-Base interactions energy: -186.184 where: short stacking energy: -103.031 Base-Backbone interact. energy: -1.254 local terms energy: -92.041054 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -259.769523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.769523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.001134 (E_RNA) where: Base-Base interactions energy: -167.058 where: short stacking energy: -83.504 Base-Backbone interact. energy: -1.064 local terms energy: -91.878944 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -24.285 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: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -315.498020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.498020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.511546 (E_RNA) where: Base-Base interactions energy: -200.174 where: short stacking energy: -112.489 Base-Backbone interact. energy: -0.716 local terms energy: -114.622093 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -309.836263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.836263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.933362 (E_RNA) where: Base-Base interactions energy: -208.465 where: short stacking energy: -120.315 Base-Backbone interact. energy: -0.284 local terms energy: -101.184587 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -306.362796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.362796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.171023 (E_RNA) where: Base-Base interactions energy: -202.557 where: short stacking energy: -113.651 Base-Backbone interact. energy: -1.307 local terms energy: -104.306262 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -299.356534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.356534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.661423 (E_RNA) where: Base-Base interactions energy: -189.345 where: short stacking energy: -110.918 Base-Backbone interact. energy: -0.056 local terms energy: -110.260423 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -28.729 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: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -295.160096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.160096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.529048 (E_RNA) where: Base-Base interactions energy: -186.022 where: short stacking energy: -109.601 Base-Backbone interact. energy: -1.891 local terms energy: -108.615331 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -282.931866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.931866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.129115 (E_RNA) where: Base-Base interactions energy: -187.071 where: short stacking energy: -96.384 Base-Backbone interact. energy: -1.644 local terms energy: -94.414039 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -284.501089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.501089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.723156 (E_RNA) where: Base-Base interactions energy: -195.028 where: short stacking energy: -102.527 Base-Backbone interact. energy: -0.066 local terms energy: -89.629208 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -262.890331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.890331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.236645 (E_RNA) where: Base-Base interactions energy: -173.519 where: short stacking energy: -90.885 Base-Backbone interact. energy: -0.686 local terms energy: -89.032308 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -254.861969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.861969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.961302 (E_RNA) where: Base-Base interactions energy: -174.059 where: short stacking energy: -92.707 Base-Backbone interact. energy: -0.119 local terms energy: -80.783342 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -252.209724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.209724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.580161 (E_RNA) where: Base-Base interactions energy: -172.706 where: short stacking energy: -94.870 Base-Backbone interact. energy: -0.127 local terms energy: -81.746440 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -311.995083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.995083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.098547 (E_RNA) where: Base-Base interactions energy: -204.229 where: short stacking energy: -112.793 Base-Backbone interact. energy: -0.519 local terms energy: -107.351356 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -307.229502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.229502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.433830 (E_RNA) where: Base-Base interactions energy: -192.228 where: short stacking energy: -107.122 Base-Backbone interact. energy: -0.001 local terms energy: -115.204877 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -30.325 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: 172 Temperature: 1.000000 Total energy: -292.869021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.869021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.331891 (E_RNA) where: Base-Base interactions energy: -188.677 where: short stacking energy: -105.731 Base-Backbone interact. energy: -0.000 local terms energy: -104.654901 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -297.180144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.180144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.408309 (E_RNA) where: Base-Base interactions energy: -206.003 where: short stacking energy: -119.148 Base-Backbone interact. energy: -0.006 local terms energy: -91.399042 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -32.146 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -286.936512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.936512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.855064 (E_RNA) where: Base-Base interactions energy: -187.037 where: short stacking energy: -101.806 Base-Backbone interact. energy: 0.119 local terms energy: -101.937378 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -295.846199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.846199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.858849 (E_RNA) where: Base-Base interactions energy: -191.822 where: short stacking energy: -109.622 Base-Backbone interact. energy: -0.202 local terms energy: -103.834357 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -265.399330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.399330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.903904 (E_RNA) where: Base-Base interactions energy: -167.763 where: short stacking energy: -93.420 Base-Backbone interact. energy: -0.845 local terms energy: -97.295963 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -23.409 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: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -273.746545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.746545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.852664 (E_RNA) where: Base-Base interactions energy: -185.685 where: short stacking energy: -105.275 Base-Backbone interact. energy: -0.431 local terms energy: -87.735940 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -23.043 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: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -268.339417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.339417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.248402 (E_RNA) where: Base-Base interactions energy: -177.951 where: short stacking energy: -95.309 Base-Backbone interact. energy: -1.530 local terms energy: -91.767445 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -10.772 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -254.962775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.962775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.132143 (E_RNA) where: Base-Base interactions energy: -168.984 where: short stacking energy: -87.992 Base-Backbone interact. energy: -0.362 local terms energy: -85.786079 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -312.075470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.075470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.140679 (E_RNA) where: Base-Base interactions energy: -199.363 where: short stacking energy: -117.458 Base-Backbone interact. energy: -0.017 local terms energy: -112.760976 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -28.861 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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -313.008662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.008662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.100979 (E_RNA) where: Base-Base interactions energy: -199.199 where: short stacking energy: -110.034 Base-Backbone interact. energy: -1.959 local terms energy: -111.943172 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -296.178201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.178201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.265573 (E_RNA) where: Base-Base interactions energy: -197.330 where: short stacking energy: -115.821 Base-Backbone interact. energy: -0.456 local terms energy: -98.479705 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -304.631385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.631385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.757176 (E_RNA) where: Base-Base interactions energy: -201.484 where: short stacking energy: -113.359 Base-Backbone interact. energy: -2.114 local terms energy: -101.159423 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -28.082 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: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -299.412659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.412659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.523167 (E_RNA) where: Base-Base interactions energy: -190.536 where: short stacking energy: -107.517 Base-Backbone interact. energy: -0.090 local terms energy: -108.896887 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -289.240990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.240990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.340863 (E_RNA) where: Base-Base interactions energy: -190.311 where: short stacking energy: -111.018 Base-Backbone interact. energy: -0.079 local terms energy: -98.950805 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -273.317746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.317746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.582962 (E_RNA) where: Base-Base interactions energy: -178.420 where: short stacking energy: -101.622 Base-Backbone interact. energy: -0.915 local terms energy: -94.247823 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -23.554 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: 173 Temperature: 1.250000 Total energy: -259.275601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.275601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.285250 (E_RNA) where: Base-Base interactions energy: -166.139 where: short stacking energy: -85.748 Base-Backbone interact. energy: -0.113 local terms energy: -93.032916 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -268.163304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.163304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.199021 (E_RNA) where: Base-Base interactions energy: -165.237 where: short stacking energy: -84.344 Base-Backbone interact. energy: -0.887 local terms energy: -102.075409 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -241.146855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.146855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.195968 (E_RNA) where: Base-Base interactions energy: -155.239 where: short stacking energy: -85.025 Base-Backbone interact. energy: -0.550 local terms energy: -86.406900 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -322.524725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.524725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.658079 (E_RNA) where: Base-Base interactions energy: -208.611 where: short stacking energy: -118.177 Base-Backbone interact. energy: -0.401 local terms energy: -113.646127 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -29.502 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: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -323.079190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.079190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.099713 (E_RNA) where: Base-Base interactions energy: -205.483 where: short stacking energy: -118.626 Base-Backbone interact. energy: 0.239 local terms energy: -117.855842 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -33.953 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: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -311.671376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.671376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.855774 (E_RNA) where: Base-Base interactions energy: -206.230 where: short stacking energy: -115.522 Base-Backbone interact. energy: -1.098 local terms energy: -104.527931 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -300.813148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.813148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.644105 (E_RNA) where: Base-Base interactions energy: -191.531 where: short stacking energy: -103.480 Base-Backbone interact. energy: -0.789 local terms energy: -109.323545 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -293.228741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.228741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.490762 (E_RNA) where: Base-Base interactions energy: -196.330 where: short stacking energy: -103.346 Base-Backbone interact. energy: -1.223 local terms energy: -95.937151 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -284.132297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.132297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.384535 (E_RNA) where: Base-Base interactions energy: -182.199 where: short stacking energy: -97.392 Base-Backbone interact. energy: -0.522 local terms energy: -101.664380 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -25.230 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: 174 Temperature: 1.200000 Total energy: -270.715501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.715501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.550662 (E_RNA) where: Base-Base interactions energy: -176.608 where: short stacking energy: -100.734 Base-Backbone interact. energy: -0.132 local terms energy: -94.810113 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -27.124 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: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -278.353342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.353342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.776335 (E_RNA) where: Base-Base interactions energy: -188.699 where: short stacking energy: -101.668 Base-Backbone interact. energy: -0.060 local terms energy: -90.017483 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -28.865 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: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -256.935879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.935879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.037848 (E_RNA) where: Base-Base interactions energy: -172.253 where: short stacking energy: -94.166 Base-Backbone interact. energy: -1.480 local terms energy: -83.305123 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -248.959397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.959397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.077264 (E_RNA) where: Base-Base interactions energy: -157.862 where: short stacking energy: -86.984 Base-Backbone interact. energy: -1.007 local terms energy: -90.208040 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -313.989654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.989654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.024142 (E_RNA) where: Base-Base interactions energy: -206.939 where: short stacking energy: -116.186 Base-Backbone interact. energy: -0.644 local terms energy: -106.441433 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -31.148 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: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -312.444772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.444772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.615105 (E_RNA) where: Base-Base interactions energy: -195.376 where: short stacking energy: -110.494 Base-Backbone interact. energy: -0.391 local terms energy: -116.848209 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -32.224 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: 175 Temperature: 1.000000 Total energy: -308.265138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.265138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.359624 (E_RNA) where: Base-Base interactions energy: -205.441 where: short stacking energy: -115.950 Base-Backbone interact. energy: -0.704 local terms energy: -102.213876 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -28.435 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: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -306.080069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.080069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.184930 (E_RNA) where: Base-Base interactions energy: -196.349 where: short stacking energy: -113.591 Base-Backbone interact. energy: -0.989 local terms energy: -108.846588 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -281.019342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.019342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.285267 (E_RNA) where: Base-Base interactions energy: -180.963 where: short stacking energy: -92.137 Base-Backbone interact. energy: -0.729 local terms energy: -99.593543 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -20.367 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: 175 Temperature: 1.150000 Total energy: -282.467723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.467723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.760119 (E_RNA) where: Base-Base interactions energy: -186.949 where: short stacking energy: -112.543 Base-Backbone interact. energy: -0.049 local terms energy: -95.762124 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -278.897052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.897052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.386901 (E_RNA) where: Base-Base interactions energy: -178.599 where: short stacking energy: -102.067 Base-Backbone interact. energy: -0.649 local terms energy: -100.138926 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -24.977 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: 175 Temperature: 1.250000 Total energy: -260.386298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.386298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.148789 (E_RNA) where: Base-Base interactions energy: -160.512 where: short stacking energy: -78.212 Base-Backbone interact. energy: -1.578 local terms energy: -99.059541 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -255.484098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.484098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.188990 (E_RNA) where: Base-Base interactions energy: -165.668 where: short stacking energy: -89.965 Base-Backbone interact. energy: -0.487 local terms energy: -90.033301 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -21.017 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -257.132944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.132944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.179784 (E_RNA) where: Base-Base interactions energy: -170.066 where: short stacking energy: -89.434 Base-Backbone interact. energy: -0.368 local terms energy: -86.746006 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -322.694060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.694060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.049479 (E_RNA) where: Base-Base interactions energy: -215.617 where: short stacking energy: -112.106 Base-Backbone interact. energy: -0.741 local terms energy: -106.691261 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -316.812263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.812263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.964359 (E_RNA) where: Base-Base interactions energy: -205.962 where: short stacking energy: -124.724 Base-Backbone interact. energy: -0.888 local terms energy: -110.114431 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -311.281669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.281669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.435765 (E_RNA) where: Base-Base interactions energy: -203.710 where: short stacking energy: -114.778 Base-Backbone interact. energy: -1.486 local terms energy: -106.240446 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -305.391899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.391899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.869443 (E_RNA) where: Base-Base interactions energy: -202.186 where: short stacking energy: -112.152 Base-Backbone interact. energy: -0.286 local terms energy: -103.397463 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -32.973 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: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -288.067180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.067180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.099569 (E_RNA) where: Base-Base interactions energy: -187.901 where: short stacking energy: -108.414 Base-Backbone interact. energy: -0.285 local terms energy: -99.914039 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -284.743405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.743405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.758648 (E_RNA) where: Base-Base interactions energy: -192.861 where: short stacking energy: -106.614 Base-Backbone interact. energy: -0.289 local terms energy: -91.607936 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -262.638575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.638575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.858973 (E_RNA) where: Base-Base interactions energy: -174.385 where: short stacking energy: -85.096 Base-Backbone interact. energy: -2.096 local terms energy: -86.377646 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -16.790 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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -272.626120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.626120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.000851 (E_RNA) where: Base-Base interactions energy: -179.928 where: short stacking energy: -103.750 Base-Backbone interact. energy: -0.944 local terms energy: -92.128910 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -23.646 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: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -266.311972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.311972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.537115 (E_RNA) where: Base-Base interactions energy: -169.945 where: short stacking energy: -93.771 Base-Backbone interact. energy: -0.013 local terms energy: -96.579080 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -248.741751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.741751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.849671 (E_RNA) where: Base-Base interactions energy: -169.831 where: short stacking energy: -83.784 Base-Backbone interact. energy: -0.312 local terms energy: -78.706555 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -16.539 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: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -320.364713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.364713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.550915 (E_RNA) where: Base-Base interactions energy: -203.624 where: short stacking energy: -115.753 Base-Backbone interact. energy: -1.273 local terms energy: -115.654351 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -30.883 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: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -308.401052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.401052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.578556 (E_RNA) where: Base-Base interactions energy: -196.811 where: short stacking energy: -108.032 Base-Backbone interact. energy: -0.870 local terms energy: -110.897319 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -311.931505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.931505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.078892 (E_RNA) where: Base-Base interactions energy: -205.977 where: short stacking energy: -118.479 Base-Backbone interact. energy: -0.064 local terms energy: -106.037405 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -31.050 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -307.028039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.028039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.353500 (E_RNA) where: Base-Base interactions energy: -195.202 where: short stacking energy: -104.443 Base-Backbone interact. energy: -1.153 local terms energy: -110.998644 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -32.254 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: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -288.979437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.979437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.102774 (E_RNA) where: Base-Base interactions energy: -186.497 where: short stacking energy: -103.732 Base-Backbone interact. energy: 1.259 local terms energy: -103.864045 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -288.769086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.769086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.911148 (E_RNA) where: Base-Base interactions energy: -192.603 where: short stacking energy: -102.714 Base-Backbone interact. energy: -0.153 local terms energy: -96.155319 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -274.075522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.075522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.240521 (E_RNA) where: Base-Base interactions energy: -184.978 where: short stacking energy: -96.952 Base-Backbone interact. energy: -2.167 local terms energy: -87.096346 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -271.703724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.703724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.789711 (E_RNA) where: Base-Base interactions energy: -180.319 where: short stacking energy: -94.601 Base-Backbone interact. energy: -0.022 local terms energy: -91.449287 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -259.823590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.823590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.194416 (E_RNA) where: Base-Base interactions energy: -167.296 where: short stacking energy: -89.021 Base-Backbone interact. energy: -1.081 local terms energy: -91.816982 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -24.005 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: 177 Temperature: 1.350000 Total energy: -240.768976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.768976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.896920 (E_RNA) where: Base-Base interactions energy: -159.046 where: short stacking energy: -79.421 Base-Backbone interact. energy: -0.549 local terms energy: -81.301888 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -319.365237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.365237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.510897 (E_RNA) where: Base-Base interactions energy: -207.452 where: short stacking energy: -112.767 Base-Backbone interact. energy: -1.066 local terms energy: -110.992422 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -28.036 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: 178 Temperature: 0.950000 Total energy: -319.055448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.055448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.359822 (E_RNA) where: Base-Base interactions energy: -212.411 where: short stacking energy: -119.575 Base-Backbone interact. energy: -0.001 local terms energy: -106.947574 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -28.844 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -302.821425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.821425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.103123 (E_RNA) where: Base-Base interactions energy: -191.968 where: short stacking energy: -112.535 Base-Backbone interact. energy: -0.627 local terms energy: -110.507383 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -302.634134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.634134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.039401 (E_RNA) where: Base-Base interactions energy: -192.571 where: short stacking energy: -115.733 Base-Backbone interact. energy: 0.216 local terms energy: -110.684780 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -27.211 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: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -284.495810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.495810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.559044 (E_RNA) where: Base-Base interactions energy: -182.091 where: short stacking energy: -94.065 Base-Backbone interact. energy: -1.119 local terms energy: -101.348963 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -25.751 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: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -286.563779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.563779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.690946 (E_RNA) where: Base-Base interactions energy: -189.780 where: short stacking energy: -93.513 Base-Backbone interact. energy: -1.105 local terms energy: -95.805534 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -29.028 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: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -275.480902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.480902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.673571 (E_RNA) where: Base-Base interactions energy: -178.699 where: short stacking energy: -96.234 Base-Backbone interact. energy: -0.354 local terms energy: -96.620651 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -25.895 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: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -258.083440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.083440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.444362 (E_RNA) where: Base-Base interactions energy: -163.619 where: short stacking energy: -87.076 Base-Backbone interact. energy: -0.116 local terms energy: -94.709997 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -25.621 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: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -254.921088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.921088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.318536 (E_RNA) where: Base-Base interactions energy: -179.649 where: short stacking energy: -100.954 Base-Backbone interact. energy: -0.801 local terms energy: -74.868769 where: bonds (distance) C4'-P energy: -10.569 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -235.646810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.646810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.288523 (E_RNA) where: Base-Base interactions energy: -149.955 where: short stacking energy: -78.372 Base-Backbone interact. energy: -0.494 local terms energy: -85.839933 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -17.624 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: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -319.010216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.010216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.235360 (E_RNA) where: Base-Base interactions energy: -204.427 where: short stacking energy: -114.117 Base-Backbone interact. energy: -0.379 local terms energy: -114.429360 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -30.128 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -308.852636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.852636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.090853 (E_RNA) where: Base-Base interactions energy: -208.537 where: short stacking energy: -119.103 Base-Backbone interact. energy: -1.047 local terms energy: -99.507143 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -29.321 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: 179 Temperature: 1.000000 Total energy: -308.651184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.651184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.728052 (E_RNA) where: Base-Base interactions energy: -201.615 where: short stacking energy: -119.437 Base-Backbone interact. energy: -1.360 local terms energy: -105.752809 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -302.445476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.445476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.539689 (E_RNA) where: Base-Base interactions energy: -192.428 where: short stacking energy: -102.615 Base-Backbone interact. energy: -0.637 local terms energy: -109.475050 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -291.247416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.247416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.301637 (E_RNA) where: Base-Base interactions energy: -193.185 where: short stacking energy: -107.408 Base-Backbone interact. energy: -0.183 local terms energy: -97.933504 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -27.691 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: 179 Temperature: 1.150000 Total energy: -296.171992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.171992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.617183 (E_RNA) where: Base-Base interactions energy: -193.767 where: short stacking energy: -106.186 Base-Backbone interact. energy: -0.557 local terms energy: -103.293076 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -284.829217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.829217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.323506 (E_RNA) where: Base-Base interactions energy: -180.319 where: short stacking energy: -100.980 Base-Backbone interact. energy: -0.175 local terms energy: -104.828593 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -25.838 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: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -280.082425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.082425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.519356 (E_RNA) where: Base-Base interactions energy: -187.389 where: short stacking energy: -98.162 Base-Backbone interact. energy: -1.180 local terms energy: -91.949844 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -231.601694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.601694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.899535 (E_RNA) where: Base-Base interactions energy: -154.575 where: short stacking energy: -82.458 Base-Backbone interact. energy: -0.610 local terms energy: -79.714599 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -1.080 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -231.392433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.392433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.515558 (E_RNA) where: Base-Base interactions energy: -145.949 where: short stacking energy: -67.001 Base-Backbone interact. energy: -0.872 local terms energy: -85.694694 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -19.862 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: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -318.299300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.299300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.368888 (E_RNA) where: Base-Base interactions energy: -203.321 where: short stacking energy: -115.561 Base-Backbone interact. energy: -0.535 local terms energy: -114.512850 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -320.982646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.982646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.397844 (E_RNA) where: Base-Base interactions energy: -206.297 where: short stacking energy: -110.540 Base-Backbone interact. energy: -0.620 local terms energy: -114.481473 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -308.695600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.695600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.083096 (E_RNA) where: Base-Base interactions energy: -198.883 where: short stacking energy: -114.308 Base-Backbone interact. energy: -0.122 local terms energy: -110.077787 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -31.650 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: 180 Temperature: 1.050000 Total energy: -292.010801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.010801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.140876 (E_RNA) where: Base-Base interactions energy: -188.191 where: short stacking energy: -101.422 Base-Backbone interact. energy: 1.108 local terms energy: -105.057309 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -25.612 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: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -288.228784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.228784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.419999 (E_RNA) where: Base-Base interactions energy: -182.533 where: short stacking energy: -102.578 Base-Backbone interact. energy: -0.099 local terms energy: -105.788150 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -27.578 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: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -291.160844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.160844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.439022 (E_RNA) where: Base-Base interactions energy: -194.276 where: short stacking energy: -111.318 Base-Backbone interact. energy: -0.703 local terms energy: -96.460427 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -23.461 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: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -277.418913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.418913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.592337 (E_RNA) where: Base-Base interactions energy: -182.672 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.003 local terms energy: -94.917214 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -23.001 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -270.539965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.539965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.892466 (E_RNA) where: Base-Base interactions energy: -177.252 where: short stacking energy: -96.635 Base-Backbone interact. energy: 1.441 local terms energy: -95.081822 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -260.010870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.010870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.178099 (E_RNA) where: Base-Base interactions energy: -167.104 where: short stacking energy: -85.137 Base-Backbone interact. energy: -0.692 local terms energy: -92.382461 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -21.522 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: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -244.292722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.292722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.830592 (E_RNA) where: Base-Base interactions energy: -157.005 where: short stacking energy: -83.312 Base-Backbone interact. energy: -0.492 local terms energy: -87.333621 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -322.428537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.428537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.665985 (E_RNA) where: Base-Base interactions energy: -212.493 where: short stacking energy: -115.910 Base-Backbone interact. energy: -0.626 local terms energy: -109.546571 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -29.384 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: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -317.378649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.378649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.398470 (E_RNA) where: Base-Base interactions energy: -209.857 where: short stacking energy: -114.524 Base-Backbone interact. energy: -0.164 local terms energy: -107.377131 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -304.769117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.769117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.054582 (E_RNA) where: Base-Base interactions energy: -198.257 where: short stacking energy: -105.883 Base-Backbone interact. energy: -0.715 local terms energy: -106.082428 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -27.941 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: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -294.152903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.152903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.381137 (E_RNA) where: Base-Base interactions energy: -198.926 where: short stacking energy: -111.191 Base-Backbone interact. energy: -0.002 local terms energy: -95.453802 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -285.404717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.404717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.442365 (E_RNA) where: Base-Base interactions energy: -187.756 where: short stacking energy: -87.489 Base-Backbone interact. energy: -0.044 local terms energy: -97.642032 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -19.681 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: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -282.504769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.504769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.619026 (E_RNA) where: Base-Base interactions energy: -183.233 where: short stacking energy: -91.144 Base-Backbone interact. energy: -0.234 local terms energy: -99.151456 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -24.966 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: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -269.358497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.358497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.540282 (E_RNA) where: Base-Base interactions energy: -178.701 where: short stacking energy: -99.107 Base-Backbone interact. energy: -1.447 local terms energy: -89.391562 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -23.147 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: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -259.091264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.091264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.350392 (E_RNA) where: Base-Base interactions energy: -169.734 where: short stacking energy: -97.147 Base-Backbone interact. energy: -0.040 local terms energy: -89.576030 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -29.185 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: 181 Temperature: 1.300000 Total energy: -258.212095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.212095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.341383 (E_RNA) where: Base-Base interactions energy: -167.544 where: short stacking energy: -88.362 Base-Backbone interact. energy: -1.213 local terms energy: -89.583922 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -249.365905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.365905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.817922 (E_RNA) where: Base-Base interactions energy: -164.802 where: short stacking energy: -85.313 Base-Backbone interact. energy: -1.122 local terms energy: -83.894145 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -326.074520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.074520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.139434 (E_RNA) where: Base-Base interactions energy: -220.925 where: short stacking energy: -126.189 Base-Backbone interact. energy: -1.510 local terms energy: -103.703932 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -29.337 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -320.635798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.635798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.771816 (E_RNA) where: Base-Base interactions energy: -206.128 where: short stacking energy: -114.521 Base-Backbone interact. energy: -1.196 local terms energy: -113.448184 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -307.635895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.635895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.798522 (E_RNA) where: Base-Base interactions energy: -200.178 where: short stacking energy: -116.670 Base-Backbone interact. energy: -0.761 local terms energy: -106.858983 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -30.033 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -288.625274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.625274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.951363 (E_RNA) where: Base-Base interactions energy: -183.667 where: short stacking energy: -107.417 Base-Backbone interact. energy: -0.037 local terms energy: -105.246920 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -26.194 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: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -299.801101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.801101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.168741 (E_RNA) where: Base-Base interactions energy: -191.632 where: short stacking energy: -105.972 Base-Backbone interact. energy: -0.001 local terms energy: -108.535930 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -290.489546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.489546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.673119 (E_RNA) where: Base-Base interactions energy: -188.825 where: short stacking energy: -109.901 Base-Backbone interact. energy: -0.489 local terms energy: -101.359042 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -23.643 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: 182 Temperature: 1.200000 Total energy: -288.622528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.622528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.715106 (E_RNA) where: Base-Base interactions energy: -181.946 where: short stacking energy: -83.821 Base-Backbone interact. energy: -0.703 local terms energy: -106.066191 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -265.490117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.490117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.622182 (E_RNA) where: Base-Base interactions energy: -182.278 where: short stacking energy: -98.430 Base-Backbone interact. energy: -0.209 local terms energy: -83.134633 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -268.246329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.246329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.141626 (E_RNA) where: Base-Base interactions energy: -172.901 where: short stacking energy: -106.268 Base-Backbone interact. energy: -1.161 local terms energy: -95.079309 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -27.356 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: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -251.665590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.665590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.874296 (E_RNA) where: Base-Base interactions energy: -169.488 where: short stacking energy: -92.684 Base-Backbone interact. energy: -0.338 local terms energy: -82.048116 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -324.045846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.045846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.179047 (E_RNA) where: Base-Base interactions energy: -207.778 where: short stacking energy: -126.104 Base-Backbone interact. energy: -0.850 local terms energy: -115.550409 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -30.850 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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -315.401764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.401764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.558554 (E_RNA) where: Base-Base interactions energy: -203.996 where: short stacking energy: -118.006 Base-Backbone interact. energy: -0.218 local terms energy: -111.344644 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -303.078787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.078787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.224708 (E_RNA) where: Base-Base interactions energy: -199.337 where: short stacking energy: -103.331 Base-Backbone interact. energy: -0.759 local terms energy: -103.129150 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -24.328 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: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -300.104985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.104985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.388939 (E_RNA) where: Base-Base interactions energy: -197.405 where: short stacking energy: -112.901 Base-Backbone interact. energy: -1.083 local terms energy: -101.901417 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -30.233 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: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -289.097359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.097359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.152010 (E_RNA) where: Base-Base interactions energy: -185.780 where: short stacking energy: -98.510 Base-Backbone interact. energy: -1.267 local terms energy: -102.105556 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -282.288898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.288898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.386437 (E_RNA) where: Base-Base interactions energy: -181.267 where: short stacking energy: -95.355 Base-Backbone interact. energy: -0.175 local terms energy: -100.944073 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -22.762 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: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -281.654946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.654946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.727978 (E_RNA) where: Base-Base interactions energy: -182.982 where: short stacking energy: -99.644 Base-Backbone interact. energy: -0.269 local terms energy: -98.476433 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -266.941014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.941014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.357904 (E_RNA) where: Base-Base interactions energy: -178.786 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.728 local terms energy: -87.844093 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -24.967 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -245.025789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.025789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.144385 (E_RNA) where: Base-Base interactions energy: -158.931 where: short stacking energy: -87.351 Base-Backbone interact. energy: -0.959 local terms energy: -87.255249 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -252.477483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.477483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.587374 (E_RNA) where: Base-Base interactions energy: -164.834 where: short stacking energy: -77.573 Base-Backbone interact. energy: -0.522 local terms energy: -87.230848 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -322.780726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.780726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.839774 (E_RNA) where: Base-Base interactions energy: -214.548 where: short stacking energy: -121.165 Base-Backbone interact. energy: -0.007 local terms energy: -108.285349 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -313.258535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.258535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.561033 (E_RNA) where: Base-Base interactions energy: -204.384 where: short stacking energy: -118.669 Base-Backbone interact. energy: 0.487 local terms energy: -109.664413 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -299.329640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.329640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.488717 (E_RNA) where: Base-Base interactions energy: -197.496 where: short stacking energy: -112.199 Base-Backbone interact. energy: -0.209 local terms energy: -101.784140 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -25.432 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: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -298.530026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.530026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.709526 (E_RNA) where: Base-Base interactions energy: -190.290 where: short stacking energy: -104.232 Base-Backbone interact. energy: -0.841 local terms energy: -107.579139 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -30.174 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: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -293.984692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.984692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.046924 (E_RNA) where: Base-Base interactions energy: -193.733 where: short stacking energy: -106.545 Base-Backbone interact. energy: -0.810 local terms energy: -99.503522 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -285.301802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.301802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.470094 (E_RNA) where: Base-Base interactions energy: -184.345 where: short stacking energy: -106.476 Base-Backbone interact. energy: -0.267 local terms energy: -100.858622 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -271.624191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.624191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.888859 (E_RNA) where: Base-Base interactions energy: -187.369 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.165 local terms energy: -84.354638 where: bonds (distance) C4'-P energy: -7.953 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -24.183 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: 184 Temperature: 1.250000 Total energy: -287.286004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.286004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.322088 (E_RNA) where: Base-Base interactions energy: -178.095 where: short stacking energy: -97.808 Base-Backbone interact. energy: -0.202 local terms energy: -109.025251 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -28.406 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: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -265.221336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.221336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.369465 (E_RNA) where: Base-Base interactions energy: -168.076 where: short stacking energy: -93.288 Base-Backbone interact. energy: -0.895 local terms energy: -96.399012 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -241.210505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.210505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.432882 (E_RNA) where: Base-Base interactions energy: -155.501 where: short stacking energy: -84.035 Base-Backbone interact. energy: -0.521 local terms energy: -87.411149 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -324.689946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.689946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.746186 (E_RNA) where: Base-Base interactions energy: -210.948 where: short stacking energy: -118.306 Base-Backbone interact. energy: -0.120 local terms energy: -113.678491 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -308.573715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.573715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.748912 (E_RNA) where: Base-Base interactions energy: -197.217 where: short stacking energy: -109.371 Base-Backbone interact. energy: -0.333 local terms energy: -111.198942 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -27.545 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -306.216358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.216358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.216358 (E_RNA) where: Base-Base interactions energy: -201.302 where: short stacking energy: -110.992 Base-Backbone interact. energy: -0.187 local terms energy: -104.726669 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -297.828112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.828112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.126669 (E_RNA) where: Base-Base interactions energy: -195.845 where: short stacking energy: -110.730 Base-Backbone interact. energy: -0.914 local terms energy: -101.367542 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -285.546199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.546199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.888574 (E_RNA) where: Base-Base interactions energy: -188.093 where: short stacking energy: -94.304 Base-Backbone interact. energy: -0.722 local terms energy: -97.073957 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -26.502 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -268.421112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.421112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.704696 (E_RNA) where: Base-Base interactions energy: -172.339 where: short stacking energy: -94.210 Base-Backbone interact. energy: 0.171 local terms energy: -96.537272 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -22.758 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: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -263.727611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.727611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.526656 (E_RNA) where: Base-Base interactions energy: -177.132 where: short stacking energy: -93.209 Base-Backbone interact. energy: -1.249 local terms energy: -90.145555 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -273.564627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.564627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.751320 (E_RNA) where: Base-Base interactions energy: -183.121 where: short stacking energy: -90.885 Base-Backbone interact. energy: -0.426 local terms energy: -90.204539 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -245.357373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.357373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.908459 (E_RNA) where: Base-Base interactions energy: -159.298 where: short stacking energy: -87.046 Base-Backbone interact. energy: -0.206 local terms energy: -88.404118 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -252.686477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.686477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.837316 (E_RNA) where: Base-Base interactions energy: -163.386 where: short stacking energy: -84.543 Base-Backbone interact. energy: -0.203 local terms energy: -89.247873 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -321.870501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.870501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.870501 (E_RNA) where: Base-Base interactions energy: -211.682 where: short stacking energy: -118.505 Base-Backbone interact. energy: -0.008 local terms energy: -110.180959 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -308.373627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.373627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.373627 (E_RNA) where: Base-Base interactions energy: -204.831 where: short stacking energy: -117.504 Base-Backbone interact. energy: -0.021 local terms energy: -103.521883 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -25.796 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -299.790149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.790149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.930096 (E_RNA) where: Base-Base interactions energy: -190.278 where: short stacking energy: -109.562 Base-Backbone interact. energy: -0.285 local terms energy: -109.367022 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -26.938 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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -291.326299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.326299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.386311 (E_RNA) where: Base-Base interactions energy: -196.815 where: short stacking energy: -103.789 Base-Backbone interact. energy: -0.802 local terms energy: -93.769908 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -22.915 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -284.205466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.205466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.253813 (E_RNA) where: Base-Base interactions energy: -181.697 where: short stacking energy: -94.464 Base-Backbone interact. energy: -0.737 local terms energy: -101.819637 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -280.607665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.607665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.747316 (E_RNA) where: Base-Base interactions energy: -176.222 where: short stacking energy: -101.667 Base-Backbone interact. energy: -0.463 local terms energy: -104.062755 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -280.419025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.419025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.079889 (E_RNA) where: Base-Base interactions energy: -183.430 where: short stacking energy: -102.525 Base-Backbone interact. energy: -0.392 local terms energy: -101.257819 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -260.235107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.235107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.271551 (E_RNA) where: Base-Base interactions energy: -169.875 where: short stacking energy: -86.440 Base-Backbone interact. energy: 0.232 local terms energy: -90.628915 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -22.915 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: 186 Temperature: 1.300000 Total energy: -241.630366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.630366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.757175 (E_RNA) where: Base-Base interactions energy: -164.191 where: short stacking energy: -82.562 Base-Backbone interact. energy: -0.782 local terms energy: -76.783606 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -11.929 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -242.836272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.836272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.282108 (E_RNA) where: Base-Base interactions energy: -159.477 where: short stacking energy: -88.518 Base-Backbone interact. energy: 0.169 local terms energy: -83.973877 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -20.600 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: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -324.470678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.470678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.485280 (E_RNA) where: Base-Base interactions energy: -209.125 where: short stacking energy: -113.400 Base-Backbone interact. energy: -0.158 local terms energy: -115.202226 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -32.381 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: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -313.973313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.973313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.973313 (E_RNA) where: Base-Base interactions energy: -211.230 where: short stacking energy: -119.766 Base-Backbone interact. energy: -0.476 local terms energy: -102.267539 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -29.979 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -304.316770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.316770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.376131 (E_RNA) where: Base-Base interactions energy: -193.598 where: short stacking energy: -109.640 Base-Backbone interact. energy: -0.098 local terms energy: -110.680667 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -298.196773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.196773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.298568 (E_RNA) where: Base-Base interactions energy: -195.775 where: short stacking energy: -108.845 Base-Backbone interact. energy: -1.341 local terms energy: -101.182956 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -295.811937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.811937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.103961 (E_RNA) where: Base-Base interactions energy: -196.891 where: short stacking energy: -110.331 Base-Backbone interact. energy: -0.846 local terms energy: -98.366422 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -270.686000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.686000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.036520 (E_RNA) where: Base-Base interactions energy: -184.022 where: short stacking energy: -104.830 Base-Backbone interact. energy: 1.592 local terms energy: -91.607005 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -274.356120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.356120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.762887 (E_RNA) where: Base-Base interactions energy: -189.662 where: short stacking energy: -105.679 Base-Backbone interact. energy: 2.368 local terms energy: -87.468608 where: bonds (distance) C4'-P energy: -9.260 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -26.296 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: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -253.929881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.929881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.413664 (E_RNA) where: Base-Base interactions energy: -163.565 where: short stacking energy: -84.690 Base-Backbone interact. energy: -0.252 local terms energy: -91.597167 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -258.461941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.461941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.543749 (E_RNA) where: Base-Base interactions energy: -167.748 where: short stacking energy: -80.504 Base-Backbone interact. energy: -0.657 local terms energy: -90.139063 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -231.502944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.502944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.874074 (E_RNA) where: Base-Base interactions energy: -150.578 where: short stacking energy: -74.156 Base-Backbone interact. energy: 1.399 local terms energy: -82.694967 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -327.182705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.182705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.358974 (E_RNA) where: Base-Base interactions energy: -209.497 where: short stacking energy: -117.804 Base-Backbone interact. energy: -0.614 local terms energy: -117.248186 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -308.504831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.504831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.862310 (E_RNA) where: Base-Base interactions energy: -203.625 where: short stacking energy: -119.161 Base-Backbone interact. energy: -0.374 local terms energy: -104.863140 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -292.244390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.244390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.322226 (E_RNA) where: Base-Base interactions energy: -190.965 where: short stacking energy: -104.932 Base-Backbone interact. energy: -0.161 local terms energy: -101.196107 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -25.062 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -299.079813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.079813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.274919 (E_RNA) where: Base-Base interactions energy: -190.945 where: short stacking energy: -105.209 Base-Backbone interact. energy: -0.276 local terms energy: -108.054023 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -282.952495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.952495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.509850 (E_RNA) where: Base-Base interactions energy: -181.247 where: short stacking energy: -99.925 Base-Backbone interact. energy: -0.403 local terms energy: -105.859781 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -269.646263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.646263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.853762 (E_RNA) where: Base-Base interactions energy: -182.737 where: short stacking energy: -98.366 Base-Backbone interact. energy: -0.584 local terms energy: -86.532651 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -270.944935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.944935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.076331 (E_RNA) where: Base-Base interactions energy: -179.737 where: short stacking energy: -99.765 Base-Backbone interact. energy: -2.014 local terms energy: -89.325147 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -265.716481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.716481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.124985 (E_RNA) where: Base-Base interactions energy: -175.173 where: short stacking energy: -98.645 Base-Backbone interact. energy: -0.009 local terms energy: -90.943306 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -253.245467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.245467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.336789 (E_RNA) where: Base-Base interactions energy: -167.994 where: short stacking energy: -90.062 Base-Backbone interact. energy: 1.013 local terms energy: -86.356334 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -21.703 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: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -256.271558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.271558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.430835 (E_RNA) where: Base-Base interactions energy: -159.360 where: short stacking energy: -88.205 Base-Backbone interact. energy: -0.153 local terms energy: -96.918159 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -323.485025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.485025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.577319 (E_RNA) where: Base-Base interactions energy: -212.919 where: short stacking energy: -121.077 Base-Backbone interact. energy: -0.002 local terms energy: -110.656827 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -316.180387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.180387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.586748 (E_RNA) where: Base-Base interactions energy: -203.533 where: short stacking energy: -115.508 Base-Backbone interact. energy: -0.676 local terms energy: -112.377133 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -297.209587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.209587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.253180 (E_RNA) where: Base-Base interactions energy: -189.909 where: short stacking energy: -105.749 Base-Backbone interact. energy: -0.619 local terms energy: -106.724934 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -299.826650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.826650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.747724 (E_RNA) where: Base-Base interactions energy: -193.135 where: short stacking energy: -112.032 Base-Backbone interact. energy: -0.502 local terms energy: -110.111376 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -290.501784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.501784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.952596 (E_RNA) where: Base-Base interactions energy: -180.046 where: short stacking energy: -101.425 Base-Backbone interact. energy: -0.959 local terms energy: -109.947615 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -20.876 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: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -291.978008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.978008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.287125 (E_RNA) where: Base-Base interactions energy: -183.665 where: short stacking energy: -96.961 Base-Backbone interact. energy: -0.431 local terms energy: -108.191083 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -256.766975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.766975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.338968 (E_RNA) where: Base-Base interactions energy: -173.473 where: short stacking energy: -95.230 Base-Backbone interact. energy: 0.664 local terms energy: -84.529789 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -18.954 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: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -257.497648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.497648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.901848 (E_RNA) where: Base-Base interactions energy: -168.953 where: short stacking energy: -89.815 Base-Backbone interact. energy: -0.513 local terms energy: -88.435929 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -260.996226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.996226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.505059 (E_RNA) where: Base-Base interactions energy: -169.710 where: short stacking energy: -96.400 Base-Backbone interact. energy: -0.836 local terms energy: -90.958507 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -267.727657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.727657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.821659 (E_RNA) where: Base-Base interactions energy: -180.181 where: short stacking energy: -98.655 Base-Backbone interact. energy: -0.446 local terms energy: -87.194580 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -319.253701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.253701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.592515 (E_RNA) where: Base-Base interactions energy: -203.832 where: short stacking energy: -118.301 Base-Backbone interact. energy: -0.247 local terms energy: -115.513299 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -313.551725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.551725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.573932 (E_RNA) where: Base-Base interactions energy: -204.155 where: short stacking energy: -117.359 Base-Backbone interact. energy: -0.298 local terms energy: -109.120810 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -28.089 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: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -310.954823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.954823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.538410 (E_RNA) where: Base-Base interactions energy: -204.422 where: short stacking energy: -110.264 Base-Backbone interact. energy: -0.720 local terms energy: -110.395820 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -297.563170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.563170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.790715 (E_RNA) where: Base-Base interactions energy: -194.943 where: short stacking energy: -116.873 Base-Backbone interact. energy: -1.423 local terms energy: -101.424945 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -291.889800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.889800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.123633 (E_RNA) where: Base-Base interactions energy: -187.954 where: short stacking energy: -104.872 Base-Backbone interact. energy: -2.051 local terms energy: -102.118761 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -287.243185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.243185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.519893 (E_RNA) where: Base-Base interactions energy: -189.203 where: short stacking energy: -112.475 Base-Backbone interact. energy: 0.186 local terms energy: -98.503523 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -274.554967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.554967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.207749 (E_RNA) where: Base-Base interactions energy: -188.051 where: short stacking energy: -98.114 Base-Backbone interact. energy: -1.404 local terms energy: -85.752525 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -266.337461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.337461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.358534 (E_RNA) where: Base-Base interactions energy: -180.980 where: short stacking energy: -98.167 Base-Backbone interact. energy: -1.687 local terms energy: -83.691977 where: bonds (distance) C4'-P energy: -5.421 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -29.052 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: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -238.217970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.217970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.744715 (E_RNA) where: Base-Base interactions energy: -145.854 where: short stacking energy: -81.892 Base-Backbone interact. energy: 0.461 local terms energy: -93.352447 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -267.150484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.150484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.209871 (E_RNA) where: Base-Base interactions energy: -172.984 where: short stacking energy: -88.041 Base-Backbone interact. energy: -1.107 local terms energy: -93.118700 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -26.988 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: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -311.007761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.007761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.131118 (E_RNA) where: Base-Base interactions energy: -198.727 where: short stacking energy: -107.896 Base-Backbone interact. energy: -2.026 local terms energy: -110.378361 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -24.490 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -316.381348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.381348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.498478 (E_RNA) where: Base-Base interactions energy: -206.601 where: short stacking energy: -105.668 Base-Backbone interact. energy: -0.029 local terms energy: -109.868307 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -26.601 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: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -292.672577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.672577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.921458 (E_RNA) where: Base-Base interactions energy: -180.293 where: short stacking energy: -92.880 Base-Backbone interact. energy: -0.136 local terms energy: -114.492720 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -306.539153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.539153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.555939 (E_RNA) where: Base-Base interactions energy: -198.719 where: short stacking energy: -115.143 Base-Backbone interact. energy: -0.090 local terms energy: -107.746701 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -291.000903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.000903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.459448 (E_RNA) where: Base-Base interactions energy: -188.337 where: short stacking energy: -111.074 Base-Backbone interact. energy: -0.016 local terms energy: -103.107127 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -25.453 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: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -286.579149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.579149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.982587 (E_RNA) where: Base-Base interactions energy: -196.649 where: short stacking energy: -111.643 Base-Backbone interact. energy: -0.276 local terms energy: -90.056920 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -25.153 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: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -274.373985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.373985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.545974 (E_RNA) where: Base-Base interactions energy: -175.145 where: short stacking energy: -99.372 Base-Backbone interact. energy: -0.430 local terms energy: -98.971238 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -268.639467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.639467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.799189 (E_RNA) where: Base-Base interactions energy: -173.846 where: short stacking energy: -93.548 Base-Backbone interact. energy: -0.914 local terms energy: -94.038631 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -260.777426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.777426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.968995 (E_RNA) where: Base-Base interactions energy: -171.312 where: short stacking energy: -91.383 Base-Backbone interact. energy: -0.448 local terms energy: -89.208779 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -259.129566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.129566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.201957 (E_RNA) where: Base-Base interactions energy: -164.477 where: short stacking energy: -93.266 Base-Backbone interact. energy: 1.273 local terms energy: -96.998228 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -318.437822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.437822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.505765 (E_RNA) where: Base-Base interactions energy: -206.575 where: short stacking energy: -107.522 Base-Backbone interact. energy: -1.463 local terms energy: -110.466917 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -306.997907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.997907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.052693 (E_RNA) where: Base-Base interactions energy: -198.178 where: short stacking energy: -110.739 Base-Backbone interact. energy: -0.051 local terms energy: -108.824050 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -296.421052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.421052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.554428 (E_RNA) where: Base-Base interactions energy: -188.825 where: short stacking energy: -104.413 Base-Backbone interact. energy: -1.035 local terms energy: -106.693823 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -26.110 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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -292.217928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.217928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.328414 (E_RNA) where: Base-Base interactions energy: -190.310 where: short stacking energy: -106.669 Base-Backbone interact. energy: -0.019 local terms energy: -105.999995 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 4.110 (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: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -277.914693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.914693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.239577 (E_RNA) where: Base-Base interactions energy: -177.483 where: short stacking energy: -97.902 Base-Backbone interact. energy: -0.232 local terms energy: -100.524690 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -277.999444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.999444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.129253 (E_RNA) where: Base-Base interactions energy: -180.517 where: short stacking energy: -107.066 Base-Backbone interact. energy: -0.263 local terms energy: -97.349318 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -270.534005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.534005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.586388 (E_RNA) where: Base-Base interactions energy: -180.898 where: short stacking energy: -94.951 Base-Backbone interact. energy: -0.168 local terms energy: -89.521069 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -270.661261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.661261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.957896 (E_RNA) where: Base-Base interactions energy: -190.190 where: short stacking energy: -97.751 Base-Backbone interact. energy: -0.104 local terms energy: -80.663372 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -264.307337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.307337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.526219 (E_RNA) where: Base-Base interactions energy: -168.719 where: short stacking energy: -86.413 Base-Backbone interact. energy: -0.077 local terms energy: -96.729652 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -25.532 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -248.793942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.793942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.077490 (E_RNA) where: Base-Base interactions energy: -161.269 where: short stacking energy: -87.180 Base-Backbone interact. energy: -0.014 local terms energy: -87.794467 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -25.162 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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -325.017855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.017855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.163765 (E_RNA) where: Base-Base interactions energy: -219.424 where: short stacking energy: -124.599 Base-Backbone interact. energy: -1.089 local terms energy: -104.650528 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -312.408400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.408400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.536453 (E_RNA) where: Base-Base interactions energy: -205.347 where: short stacking energy: -109.084 Base-Backbone interact. energy: -0.148 local terms energy: -107.041774 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -29.497 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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -304.307275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.307275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.335767 (E_RNA) where: Base-Base interactions energy: -202.258 where: short stacking energy: -109.288 Base-Backbone interact. energy: -0.743 local terms energy: -101.334831 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -291.913780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.913780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.203668 (E_RNA) where: Base-Base interactions energy: -190.075 where: short stacking energy: -98.544 Base-Backbone interact. energy: -0.849 local terms energy: -107.279921 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -295.047333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.047333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.157391 (E_RNA) where: Base-Base interactions energy: -201.541 where: short stacking energy: -105.842 Base-Backbone interact. energy: -0.596 local terms energy: -93.019901 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -20.728 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: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -285.133810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.133810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.430089 (E_RNA) where: Base-Base interactions energy: -188.631 where: short stacking energy: -109.182 Base-Backbone interact. energy: -2.758 local terms energy: -94.041337 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -26.665 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: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -276.618408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.618408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.991620 (E_RNA) where: Base-Base interactions energy: -188.350 where: short stacking energy: -104.512 Base-Backbone interact. energy: -0.058 local terms energy: -88.583636 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -23.584 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: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -268.641010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.641010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.746635 (E_RNA) where: Base-Base interactions energy: -171.805 where: short stacking energy: -86.710 Base-Backbone interact. energy: -1.983 local terms energy: -94.959444 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -23.056 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: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -254.386443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.386443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.563031 (E_RNA) where: Base-Base interactions energy: -156.688 where: short stacking energy: -82.749 Base-Backbone interact. energy: -0.088 local terms energy: -97.786699 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -23.059 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -253.686909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.686909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.949545 (E_RNA) where: Base-Base interactions energy: -171.137 where: short stacking energy: -94.102 Base-Backbone interact. energy: 0.317 local terms energy: -83.128894 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -313.873048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.873048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.982767 (E_RNA) where: Base-Base interactions energy: -206.827 where: short stacking energy: -108.336 Base-Backbone interact. energy: -0.602 local terms energy: -106.554060 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -31.687 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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -302.245336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.245336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.505278 (E_RNA) where: Base-Base interactions energy: -196.484 where: short stacking energy: -111.829 Base-Backbone interact. energy: -1.377 local terms energy: -104.644451 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -30.059 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: 194 Temperature: 1.000000 Total energy: -301.643012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.643012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.890899 (E_RNA) where: Base-Base interactions energy: -204.414 where: short stacking energy: -111.197 Base-Backbone interact. energy: -0.490 local terms energy: -96.986578 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -300.615613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.615613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.839251 (E_RNA) where: Base-Base interactions energy: -198.651 where: short stacking energy: -111.148 Base-Backbone interact. energy: -0.914 local terms energy: -101.274114 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -28.823 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: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -304.969211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.969211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.027178 (E_RNA) where: Base-Base interactions energy: -201.764 where: short stacking energy: -112.588 Base-Backbone interact. energy: -0.944 local terms energy: -102.319294 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -27.967 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: 194 Temperature: 1.150000 Total energy: -295.468089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.468089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.804826 (E_RNA) where: Base-Base interactions energy: -186.549 where: short stacking energy: -108.883 Base-Backbone interact. energy: -0.055 local terms energy: -109.200895 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -30.479 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: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -271.448733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.448733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.949103 (E_RNA) where: Base-Base interactions energy: -174.429 where: short stacking energy: -89.890 Base-Backbone interact. energy: 0.247 local terms energy: -97.767179 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -276.735563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.735563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.062441 (E_RNA) where: Base-Base interactions energy: -179.749 where: short stacking energy: -97.532 Base-Backbone interact. energy: -0.255 local terms energy: -97.058248 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -251.950553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.950553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.096032 (E_RNA) where: Base-Base interactions energy: -170.953 where: short stacking energy: -92.461 Base-Backbone interact. energy: 0.068 local terms energy: -81.210627 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -254.797504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.797504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.818309 (E_RNA) where: Base-Base interactions energy: -173.720 where: short stacking energy: -87.813 Base-Backbone interact. energy: -0.082 local terms energy: -81.015617 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -326.739856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.739856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.780907 (E_RNA) where: Base-Base interactions energy: -206.418 where: short stacking energy: -113.132 Base-Backbone interact. energy: 2.377 local terms energy: -122.740474 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -318.341827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.341827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.459452 (E_RNA) where: Base-Base interactions energy: -206.652 where: short stacking energy: -122.693 Base-Backbone interact. energy: -0.358 local terms energy: -111.449954 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -27.417 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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -301.680090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.680090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.739378 (E_RNA) where: Base-Base interactions energy: -194.185 where: short stacking energy: -103.202 Base-Backbone interact. energy: 0.092 local terms energy: -107.646637 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -287.802339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.802339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.836689 (E_RNA) where: Base-Base interactions energy: -192.116 where: short stacking energy: -111.282 Base-Backbone interact. energy: -0.675 local terms energy: -95.046249 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -29.576 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -293.726948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.726948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.169688 (E_RNA) where: Base-Base interactions energy: -196.277 where: short stacking energy: -105.005 Base-Backbone interact. energy: -0.351 local terms energy: -97.541499 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -25.889 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: 195 Temperature: 1.150000 Total energy: -276.366855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.366855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.575151 (E_RNA) where: Base-Base interactions energy: -178.612 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.024 local terms energy: -97.938912 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -21.180 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -276.929115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.929115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.402604 (E_RNA) where: Base-Base interactions energy: -181.841 where: short stacking energy: -104.099 Base-Backbone interact. energy: -0.345 local terms energy: -95.216894 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -26.348 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: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -259.297492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.297492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.341333 (E_RNA) where: Base-Base interactions energy: -165.033 where: short stacking energy: -81.515 Base-Backbone interact. energy: -1.300 local terms energy: -93.007938 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -22.571 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: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -259.185755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.185755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.207389 (E_RNA) where: Base-Base interactions energy: -168.843 where: short stacking energy: -91.166 Base-Backbone interact. energy: -1.248 local terms energy: -89.115932 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -23.227 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: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -253.170547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.170547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.678510 (E_RNA) where: Base-Base interactions energy: -173.281 where: short stacking energy: -90.381 Base-Backbone interact. energy: -0.189 local terms energy: -80.209179 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -7.368 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -23.402 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: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -319.981914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.981914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.063999 (E_RNA) where: Base-Base interactions energy: -206.389 where: short stacking energy: -111.585 Base-Backbone interact. energy: -0.107 local terms energy: -113.568397 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -27.208 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: 196 Temperature: 0.950000 Total energy: -310.540281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.540281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.740817 (E_RNA) where: Base-Base interactions energy: -198.232 where: short stacking energy: -113.002 Base-Backbone interact. energy: -1.666 local terms energy: -110.842860 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -302.889350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.889350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.905051 (E_RNA) where: Base-Base interactions energy: -191.235 where: short stacking energy: -109.812 Base-Backbone interact. energy: -0.287 local terms energy: -111.382297 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -305.462773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.462773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.790761 (E_RNA) where: Base-Base interactions energy: -198.594 where: short stacking energy: -118.034 Base-Backbone interact. energy: -0.062 local terms energy: -107.134690 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -29.343 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: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -290.012039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.012039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.079432 (E_RNA) where: Base-Base interactions energy: -194.362 where: short stacking energy: -109.973 Base-Backbone interact. energy: -0.364 local terms energy: -95.353884 where: bonds (distance) C4'-P energy: -8.251 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -262.869499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.869499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.014100 (E_RNA) where: Base-Base interactions energy: -174.580 where: short stacking energy: -87.905 Base-Backbone interact. energy: -0.096 local terms energy: -88.338232 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -279.992455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.992455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.107653 (E_RNA) where: Base-Base interactions energy: -180.367 where: short stacking energy: -98.458 Base-Backbone interact. energy: -2.655 local terms energy: -97.085605 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -25.068 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: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -271.628554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.628554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.099070 (E_RNA) where: Base-Base interactions energy: -174.411 where: short stacking energy: -92.704 Base-Backbone interact. energy: -0.276 local terms energy: -97.412158 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -255.665458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.665458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.095054 (E_RNA) where: Base-Base interactions energy: -165.909 where: short stacking energy: -79.342 Base-Backbone interact. energy: -0.181 local terms energy: -91.005168 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -246.664386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.664386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.015121 (E_RNA) where: Base-Base interactions energy: -162.922 where: short stacking energy: -90.183 Base-Backbone interact. energy: -0.048 local terms energy: -84.045448 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -320.354742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.354742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.804878 (E_RNA) where: Base-Base interactions energy: -209.496 where: short stacking energy: -114.415 Base-Backbone interact. energy: -0.086 local terms energy: -111.223079 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -309.932934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.932934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.978377 (E_RNA) where: Base-Base interactions energy: -205.019 where: short stacking energy: -112.369 Base-Backbone interact. energy: -0.014 local terms energy: -104.945447 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -31.027 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: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -310.755703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.755703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.817018 (E_RNA) where: Base-Base interactions energy: -197.447 where: short stacking energy: -111.993 Base-Backbone interact. energy: -1.682 local terms energy: -111.687650 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -30.908 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: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -288.455819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.455819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.573989 (E_RNA) where: Base-Base interactions energy: -186.867 where: short stacking energy: -96.777 Base-Backbone interact. energy: -1.307 local terms energy: -100.399476 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -26.842 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: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -288.334392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.334392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.464100 (E_RNA) where: Base-Base interactions energy: -190.588 where: short stacking energy: -101.880 Base-Backbone interact. energy: 0.210 local terms energy: -98.085843 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -27.854 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -288.577354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.577354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.670523 (E_RNA) where: Base-Base interactions energy: -193.529 where: short stacking energy: -96.446 Base-Backbone interact. energy: -0.472 local terms energy: -96.669765 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -266.966761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.966761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.137101 (E_RNA) where: Base-Base interactions energy: -184.389 where: short stacking energy: -106.244 Base-Backbone interact. energy: -0.255 local terms energy: -82.493145 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -24.164 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: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -251.938578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.938578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.166804 (E_RNA) where: Base-Base interactions energy: -161.189 where: short stacking energy: -77.032 Base-Backbone interact. energy: -0.401 local terms energy: -90.576384 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -21.668 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: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -258.418968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.418968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.617430 (E_RNA) where: Base-Base interactions energy: -172.398 where: short stacking energy: -96.022 Base-Backbone interact. energy: -0.362 local terms energy: -85.857898 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -19.082 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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -252.875814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.875814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.209927 (E_RNA) where: Base-Base interactions energy: -164.627 where: short stacking energy: -86.334 Base-Backbone interact. energy: -1.177 local terms energy: -87.405577 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -23.445 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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -314.479217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.479217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.883485 (E_RNA) where: Base-Base interactions energy: -205.565 where: short stacking energy: -120.864 Base-Backbone interact. energy: -1.745 local terms energy: -107.573188 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -27.038 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: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -306.097366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.097366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.219953 (E_RNA) where: Base-Base interactions energy: -199.915 where: short stacking energy: -109.497 Base-Backbone interact. energy: -0.273 local terms energy: -106.032179 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -26.996 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: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -314.391831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.391831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.527232 (E_RNA) where: Base-Base interactions energy: -202.831 where: short stacking energy: -119.682 Base-Backbone interact. energy: 0.562 local terms energy: -112.258866 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -300.550928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.550928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.847267 (E_RNA) where: Base-Base interactions energy: -195.072 where: short stacking energy: -109.714 Base-Backbone interact. energy: -1.350 local terms energy: -104.425569 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -24.584 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: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -288.972361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.972361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.058376 (E_RNA) where: Base-Base interactions energy: -178.032 where: short stacking energy: -101.065 Base-Backbone interact. energy: 0.306 local terms energy: -111.332992 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -28.786 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: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -283.822922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.822922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.959073 (E_RNA) where: Base-Base interactions energy: -182.658 where: short stacking energy: -95.822 Base-Backbone interact. energy: -0.696 local terms energy: -100.604292 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -278.186370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.186370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.349528 (E_RNA) where: Base-Base interactions energy: -176.114 where: short stacking energy: -99.855 Base-Backbone interact. energy: -0.081 local terms energy: -102.155089 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -267.427639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.427639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.538471 (E_RNA) where: Base-Base interactions energy: -178.918 where: short stacking energy: -95.252 Base-Backbone interact. energy: -0.081 local terms energy: -88.539872 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -23.741 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: 198 Temperature: 1.300000 Total energy: -265.032821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.032821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.443090 (E_RNA) where: Base-Base interactions energy: -169.442 where: short stacking energy: -90.359 Base-Backbone interact. energy: -0.003 local terms energy: -95.997812 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -258.759550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.759550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.445505 (E_RNA) where: Base-Base interactions energy: -166.028 where: short stacking energy: -93.881 Base-Backbone interact. energy: -1.270 local terms energy: -92.147445 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -22.921 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: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -316.507933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.507933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.526010 (E_RNA) where: Base-Base interactions energy: -208.289 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.041 local terms energy: -108.195514 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -334.326707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.326707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.373634 (E_RNA) where: Base-Base interactions energy: -217.232 where: short stacking energy: -125.437 Base-Backbone interact. energy: -1.576 local terms energy: -115.564798 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -315.918032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.918032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.290026 (E_RNA) where: Base-Base interactions energy: -205.442 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.311 local terms energy: -110.537153 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -309.766477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.766477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.940459 (E_RNA) where: Base-Base interactions energy: -209.165 where: short stacking energy: -115.713 Base-Backbone interact. energy: -1.172 local terms energy: -99.604222 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -27.374 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: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -280.205282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.205282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.232277 (E_RNA) where: Base-Base interactions energy: -177.085 where: short stacking energy: -85.859 Base-Backbone interact. energy: -1.198 local terms energy: -101.949844 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -279.409735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.409735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.482427 (E_RNA) where: Base-Base interactions energy: -178.272 where: short stacking energy: -95.824 Base-Backbone interact. energy: -0.426 local terms energy: -100.784554 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -26.561 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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -273.877952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.877952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.908960 (E_RNA) where: Base-Base interactions energy: -181.017 where: short stacking energy: -97.753 Base-Backbone interact. energy: -0.434 local terms energy: -92.458459 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -275.243672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.243672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.910413 (E_RNA) where: Base-Base interactions energy: -182.163 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.792 local terms energy: -92.954657 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -23.697 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: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -246.258630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.258630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.545048 (E_RNA) where: Base-Base interactions energy: -169.625 where: short stacking energy: -91.679 Base-Backbone interact. energy: -0.554 local terms energy: -76.366701 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -255.590840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.590840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.628865 (E_RNA) where: Base-Base interactions energy: -171.933 where: short stacking energy: -90.308 Base-Backbone interact. energy: -0.173 local terms energy: -83.522705 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -330.067019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.067019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.067019 (E_RNA) where: Base-Base interactions energy: -211.157 where: short stacking energy: -120.983 Base-Backbone interact. energy: -0.626 local terms energy: -118.284175 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -318.659079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.659079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.660290 (E_RNA) where: Base-Base interactions energy: -207.838 where: short stacking energy: -114.952 Base-Backbone interact. energy: -0.003 local terms energy: -110.820138 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -306.249983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.249983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.105342 (E_RNA) where: Base-Base interactions energy: -205.877 where: short stacking energy: -107.942 Base-Backbone interact. energy: 0.209 local terms energy: -101.438022 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -29.295 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: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -302.031161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.031161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.414377 (E_RNA) where: Base-Base interactions energy: -197.579 where: short stacking energy: -118.425 Base-Backbone interact. energy: -2.211 local terms energy: -102.623953 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -27.946 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: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -279.139690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.139690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.180635 (E_RNA) where: Base-Base interactions energy: -185.604 where: short stacking energy: -101.639 Base-Backbone interact. energy: -0.988 local terms energy: -92.588895 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -278.828943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.828943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.185028 (E_RNA) where: Base-Base interactions energy: -176.965 where: short stacking energy: -91.734 Base-Backbone interact. energy: -1.481 local terms energy: -100.739419 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -278.827402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.827402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.101430 (E_RNA) where: Base-Base interactions energy: -184.600 where: short stacking energy: -91.922 Base-Backbone interact. energy: -1.458 local terms energy: -93.042646 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -23.027 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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -270.525560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.525560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.686264 (E_RNA) where: Base-Base interactions energy: -171.964 where: short stacking energy: -97.553 Base-Backbone interact. energy: -0.458 local terms energy: -98.264211 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -259.929421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.929421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.050479 (E_RNA) where: Base-Base interactions energy: -171.380 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.145 local terms energy: -88.525421 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -254.818271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.818271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.148303 (E_RNA) where: Base-Base interactions energy: -161.133 where: short stacking energy: -87.763 Base-Backbone interact. energy: -0.874 local terms energy: -93.140764 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -25.895 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: 201 Temperature: 0.900000 Total energy: -318.361512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.361512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.812207 (E_RNA) where: Base-Base interactions energy: -205.985 where: short stacking energy: -108.776 Base-Backbone interact. energy: -0.000 local terms energy: -112.826723 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -309.927356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.927356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.105806 (E_RNA) where: Base-Base interactions energy: -202.298 where: short stacking energy: -114.298 Base-Backbone interact. energy: -0.741 local terms energy: -107.066294 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -291.686081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.686081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.800229 (E_RNA) where: Base-Base interactions energy: -193.784 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.915 local terms energy: -97.100684 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -26.431 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: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -293.118800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.118800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.315915 (E_RNA) where: Base-Base interactions energy: -184.436 where: short stacking energy: -100.896 Base-Backbone interact. energy: -0.458 local terms energy: -108.422106 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -27.951 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: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -281.924731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.924731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.331775 (E_RNA) where: Base-Base interactions energy: -179.051 where: short stacking energy: -93.811 Base-Backbone interact. energy: -0.752 local terms energy: -102.529131 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -29.347 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: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -274.914515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.914515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.068239 (E_RNA) where: Base-Base interactions energy: -176.397 where: short stacking energy: -90.364 Base-Backbone interact. energy: -0.402 local terms energy: -98.269016 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -273.903413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.903413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.231412 (E_RNA) where: Base-Base interactions energy: -178.833 where: short stacking energy: -89.631 Base-Backbone interact. energy: -0.334 local terms energy: -95.064200 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -261.136319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.136319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.279043 (E_RNA) where: Base-Base interactions energy: -164.950 where: short stacking energy: -85.878 Base-Backbone interact. energy: -1.170 local terms energy: -95.159633 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -259.248825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.248825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.804947 (E_RNA) where: Base-Base interactions energy: -165.894 where: short stacking energy: -83.375 Base-Backbone interact. energy: -0.338 local terms energy: -93.572742 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -23.655 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: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -256.466634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.466634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.980845 (E_RNA) where: Base-Base interactions energy: -163.409 where: short stacking energy: -96.593 Base-Backbone interact. energy: 1.564 local terms energy: -95.136125 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -22.049 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -323.709302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.709302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.840018 (E_RNA) where: Base-Base interactions energy: -206.896 where: short stacking energy: -117.109 Base-Backbone interact. energy: -0.191 local terms energy: -116.752468 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -31.885 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -312.958253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.958253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.048715 (E_RNA) where: Base-Base interactions energy: -200.840 where: short stacking energy: -106.922 Base-Backbone interact. energy: -1.804 local terms energy: -110.404275 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -291.534357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.534357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.693340 (E_RNA) where: Base-Base interactions energy: -190.383 where: short stacking energy: -103.484 Base-Backbone interact. energy: -0.267 local terms energy: -101.044102 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -288.188262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.188262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.570133 (E_RNA) where: Base-Base interactions energy: -195.618 where: short stacking energy: -114.099 Base-Backbone interact. energy: -0.842 local terms energy: -92.109992 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -23.633 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: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -293.072097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.072097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.205198 (E_RNA) where: Base-Base interactions energy: -187.968 where: short stacking energy: -101.650 Base-Backbone interact. energy: -0.585 local terms energy: -104.652651 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -288.804741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.804741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.872309 (E_RNA) where: Base-Base interactions energy: -189.135 where: short stacking energy: -95.793 Base-Backbone interact. energy: -0.050 local terms energy: -99.687993 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -273.240558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.240558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.411769 (E_RNA) where: Base-Base interactions energy: -180.182 where: short stacking energy: -100.339 Base-Backbone interact. energy: -0.101 local terms energy: -93.129013 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -261.266792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.266792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.890330 (E_RNA) where: Base-Base interactions energy: -169.535 where: short stacking energy: -89.933 Base-Backbone interact. energy: -0.430 local terms energy: -91.925776 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -25.441 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: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -257.810165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.810165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.186373 (E_RNA) where: Base-Base interactions energy: -161.565 where: short stacking energy: -87.750 Base-Backbone interact. energy: -0.047 local terms energy: -96.573731 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -26.715 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: 202 Temperature: 1.350000 Total energy: -245.647744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.647744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.290724 (E_RNA) where: Base-Base interactions energy: -160.999 where: short stacking energy: -78.833 Base-Backbone interact. energy: -0.919 local terms energy: -84.372815 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -332.588250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.588250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.739791 (E_RNA) where: Base-Base interactions energy: -220.600 where: short stacking energy: -120.719 Base-Backbone interact. energy: -1.138 local terms energy: -111.001498 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -30.975 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: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -323.489479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.489479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.575327 (E_RNA) where: Base-Base interactions energy: -212.293 where: short stacking energy: -113.328 Base-Backbone interact. energy: -0.509 local terms energy: -110.773341 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -293.651301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.651301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.360368 (E_RNA) where: Base-Base interactions energy: -197.446 where: short stacking energy: -106.803 Base-Backbone interact. energy: -0.271 local terms energy: -96.643328 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -285.177261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.177261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.293960 (E_RNA) where: Base-Base interactions energy: -186.132 where: short stacking energy: -92.951 Base-Backbone interact. energy: -2.127 local terms energy: -97.035451 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -21.075 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: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -287.416381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.416381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.620654 (E_RNA) where: Base-Base interactions energy: -186.664 where: short stacking energy: -98.959 Base-Backbone interact. energy: -0.319 local terms energy: -100.637302 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -20.922 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: 203 Temperature: 1.150000 Total energy: -291.383933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.383933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.759778 (E_RNA) where: Base-Base interactions energy: -192.883 where: short stacking energy: -106.294 Base-Backbone interact. energy: -0.297 local terms energy: -98.580491 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -32.682 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: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -286.396820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.396820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.502242 (E_RNA) where: Base-Base interactions energy: -202.033 where: short stacking energy: -110.549 Base-Backbone interact. energy: -0.032 local terms energy: -84.437239 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -251.433264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.433264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.960801 (E_RNA) where: Base-Base interactions energy: -167.531 where: short stacking energy: -85.140 Base-Backbone interact. energy: 0.364 local terms energy: -84.793602 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -258.853580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.853580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.934137 (E_RNA) where: Base-Base interactions energy: -177.377 where: short stacking energy: -96.952 Base-Backbone interact. energy: -0.509 local terms energy: -81.048505 where: bonds (distance) C4'-P energy: -9.546 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -248.224636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.224636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.259762 (E_RNA) where: Base-Base interactions energy: -172.838 where: short stacking energy: -91.012 Base-Backbone interact. energy: -0.271 local terms energy: -75.151511 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -324.185203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.185203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.371398 (E_RNA) where: Base-Base interactions energy: -214.066 where: short stacking energy: -120.099 Base-Backbone interact. energy: -1.050 local terms energy: -109.254925 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -309.719566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.719566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.822958 (E_RNA) where: Base-Base interactions energy: -199.427 where: short stacking energy: -108.191 Base-Backbone interact. energy: -0.926 local terms energy: -109.470113 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -296.438550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.438550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.672915 (E_RNA) where: Base-Base interactions energy: -197.159 where: short stacking energy: -106.902 Base-Backbone interact. energy: 0.598 local terms energy: -100.111963 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -282.836051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.836051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.106602 (E_RNA) where: Base-Base interactions energy: -178.757 where: short stacking energy: -102.732 Base-Backbone interact. energy: -0.022 local terms energy: -104.328284 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -292.361287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.361287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.993828 (E_RNA) where: Base-Base interactions energy: -184.387 where: short stacking energy: -100.285 Base-Backbone interact. energy: -0.806 local terms energy: -107.800725 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -25.685 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: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -280.248453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.248453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.544759 (E_RNA) where: Base-Base interactions energy: -184.730 where: short stacking energy: -105.991 Base-Backbone interact. energy: -0.024 local terms energy: -95.790808 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -26.917 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: 204 Temperature: 1.200000 Total energy: -269.733047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.733047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.863528 (E_RNA) where: Base-Base interactions energy: -172.941 where: short stacking energy: -85.212 Base-Backbone interact. energy: -2.006 local terms energy: -94.916279 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -24.229 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: 204 Temperature: 1.250000 Total energy: -272.970951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.970951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.597664 (E_RNA) where: Base-Base interactions energy: -181.394 where: short stacking energy: -88.853 Base-Backbone interact. energy: -1.159 local terms energy: -91.045114 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -258.258609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.258609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.912660 (E_RNA) where: Base-Base interactions energy: -170.789 where: short stacking energy: -89.477 Base-Backbone interact. energy: -0.078 local terms energy: -88.045208 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -20.680 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: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -246.029173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.029173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.215682 (E_RNA) where: Base-Base interactions energy: -164.693 where: short stacking energy: -82.812 Base-Backbone interact. energy: -0.057 local terms energy: -81.465246 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -12.952 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: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -311.039016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.039016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.189098 (E_RNA) where: Base-Base interactions energy: -202.549 where: short stacking energy: -114.351 Base-Backbone interact. energy: -0.283 local terms energy: -108.357703 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -28.689 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: 205 Temperature: 0.950000 Total energy: -293.784827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.784827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.281522 (E_RNA) where: Base-Base interactions energy: -190.105 where: short stacking energy: -113.261 Base-Backbone interact. energy: -0.109 local terms energy: -104.067252 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -308.842060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.842060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.999885 (E_RNA) where: Base-Base interactions energy: -198.162 where: short stacking energy: -107.200 Base-Backbone interact. energy: -1.533 local terms energy: -109.304701 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -289.926100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.926100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.731871 (E_RNA) where: Base-Base interactions energy: -195.027 where: short stacking energy: -110.760 Base-Backbone interact. energy: -0.444 local terms energy: -96.260994 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -287.324931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.324931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.380311 (E_RNA) where: Base-Base interactions energy: -190.674 where: short stacking energy: -105.805 Base-Backbone interact. energy: -1.333 local terms energy: -95.373685 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -281.964702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.964702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.094714 (E_RNA) where: Base-Base interactions energy: -191.582 where: short stacking energy: -107.778 Base-Backbone interact. energy: -0.547 local terms energy: -89.966388 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -271.762843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.762843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.794432 (E_RNA) where: Base-Base interactions energy: -181.671 where: short stacking energy: -100.294 Base-Backbone interact. energy: -0.221 local terms energy: -89.902494 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -270.385382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.385382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.742531 (E_RNA) where: Base-Base interactions energy: -182.061 where: short stacking energy: -91.334 Base-Backbone interact. energy: -0.213 local terms energy: -88.468898 where: bonds (distance) C4'-P energy: -8.837 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -267.054542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.054542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.101048 (E_RNA) where: Base-Base interactions energy: -169.038 where: short stacking energy: -88.402 Base-Backbone interact. energy: -1.364 local terms energy: -96.699862 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -259.068800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.068800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.371159 (E_RNA) where: Base-Base interactions energy: -169.262 where: short stacking energy: -90.295 Base-Backbone interact. energy: -1.380 local terms energy: -88.729475 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -313.106817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.106817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.148050 (E_RNA) where: Base-Base interactions energy: -200.750 where: short stacking energy: -105.610 Base-Backbone interact. energy: -1.269 local terms energy: -111.129570 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -306.855736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.855736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.942641 (E_RNA) where: Base-Base interactions energy: -199.527 where: short stacking energy: -111.698 Base-Backbone interact. energy: -0.095 local terms energy: -107.320114 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -28.498 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: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -316.665869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.665869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.073217 (E_RNA) where: Base-Base interactions energy: -205.483 where: short stacking energy: -111.384 Base-Backbone interact. energy: -2.311 local terms energy: -109.279288 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -311.927825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.927825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.994549 (E_RNA) where: Base-Base interactions energy: -203.737 where: short stacking energy: -114.881 Base-Backbone interact. energy: -0.051 local terms energy: -108.206693 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -33.644 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: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -288.783433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.783433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.405447 (E_RNA) where: Base-Base interactions energy: -181.550 where: short stacking energy: -102.229 Base-Backbone interact. energy: -0.506 local terms energy: -107.349317 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -280.536031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.536031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.573372 (E_RNA) where: Base-Base interactions energy: -182.637 where: short stacking energy: -94.092 Base-Backbone interact. energy: -0.458 local terms energy: -97.478038 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -23.686 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: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -276.966124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.966124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.080629 (E_RNA) where: Base-Base interactions energy: -172.652 where: short stacking energy: -78.621 Base-Backbone interact. energy: -0.050 local terms energy: -104.378364 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -24.738 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: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -257.773774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.773774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.786534 (E_RNA) where: Base-Base interactions energy: -171.158 where: short stacking energy: -90.806 Base-Backbone interact. energy: -0.035 local terms energy: -86.593561 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -268.815305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.815305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.461491 (E_RNA) where: Base-Base interactions energy: -170.669 where: short stacking energy: -87.758 Base-Backbone interact. energy: -0.652 local terms energy: -99.140478 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -264.232318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.232318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.493636 (E_RNA) where: Base-Base interactions energy: -178.972 where: short stacking energy: -95.202 Base-Backbone interact. energy: -1.063 local terms energy: -84.458312 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -321.012829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.012829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.366891 (E_RNA) where: Base-Base interactions energy: -207.752 where: short stacking energy: -113.966 Base-Backbone interact. energy: -1.256 local terms energy: -112.359474 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -322.143508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.143508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.174999 (E_RNA) where: Base-Base interactions energy: -206.689 where: short stacking energy: -118.770 Base-Backbone interact. energy: -0.272 local terms energy: -115.214220 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -30.235 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: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -303.771084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.771084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.789988 (E_RNA) where: Base-Base interactions energy: -199.816 where: short stacking energy: -121.705 Base-Backbone interact. energy: -0.616 local terms energy: -103.357927 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -295.428693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.428693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.592919 (E_RNA) where: Base-Base interactions energy: -182.265 where: short stacking energy: -96.144 Base-Backbone interact. energy: -0.784 local terms energy: -112.544385 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -286.408033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.408033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.440112 (E_RNA) where: Base-Base interactions energy: -190.408 where: short stacking energy: -101.266 Base-Backbone interact. energy: -0.365 local terms energy: -95.666737 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -282.659239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.659239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.719160 (E_RNA) where: Base-Base interactions energy: -192.890 where: short stacking energy: -100.589 Base-Backbone interact. energy: -0.674 local terms energy: -89.155445 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -285.475491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.475491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.171655 (E_RNA) where: Base-Base interactions energy: -191.508 where: short stacking energy: -102.658 Base-Backbone interact. energy: -0.309 local terms energy: -96.353810 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -265.555048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.555048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.619924 (E_RNA) where: Base-Base interactions energy: -176.331 where: short stacking energy: -92.820 Base-Backbone interact. energy: -0.765 local terms energy: -88.523118 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -23.893 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: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -271.901085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.901085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.225174 (E_RNA) where: Base-Base interactions energy: -160.034 where: short stacking energy: -94.163 Base-Backbone interact. energy: -0.300 local terms energy: -111.891078 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -27.571 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: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -245.248713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.248713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.975099 (E_RNA) where: Base-Base interactions energy: -159.350 where: short stacking energy: -79.061 Base-Backbone interact. energy: -1.327 local terms energy: -85.297541 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -318.649948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.649948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.794368 (E_RNA) where: Base-Base interactions energy: -204.646 where: short stacking energy: -115.452 Base-Backbone interact. energy: -0.414 local terms energy: -113.734173 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -309.626919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.626919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.846546 (E_RNA) where: Base-Base interactions energy: -200.395 where: short stacking energy: -118.075 Base-Backbone interact. energy: -0.710 local terms energy: -108.741480 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -27.977 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: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -292.938114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.938114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.090572 (E_RNA) where: Base-Base interactions energy: -188.787 where: short stacking energy: -97.965 Base-Backbone interact. energy: -1.007 local terms energy: -103.296519 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -26.113 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: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -290.104002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.104002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.148862 (E_RNA) where: Base-Base interactions energy: -183.873 where: short stacking energy: -101.116 Base-Backbone interact. energy: 0.146 local terms energy: -106.421781 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -25.957 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: 208 Temperature: 1.100000 Total energy: -286.020955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.020955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.184744 (E_RNA) where: Base-Base interactions energy: -188.455 where: short stacking energy: -109.833 Base-Backbone interact. energy: -0.074 local terms energy: -97.656043 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -294.961529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.961529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.013759 (E_RNA) where: Base-Base interactions energy: -192.420 where: short stacking energy: -109.563 Base-Backbone interact. energy: -0.079 local terms energy: -102.514705 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -274.314086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.314086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.413008 (E_RNA) where: Base-Base interactions energy: -184.280 where: short stacking energy: -102.288 Base-Backbone interact. energy: -1.050 local terms energy: -89.083455 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -24.420 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: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -268.478514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.478514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.868066 (E_RNA) where: Base-Base interactions energy: -177.697 where: short stacking energy: -96.016 Base-Backbone interact. energy: -0.904 local terms energy: -92.267750 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -256.478303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.478303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.752343 (E_RNA) where: Base-Base interactions energy: -160.639 where: short stacking energy: -88.526 Base-Backbone interact. energy: -0.035 local terms energy: -96.078722 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -21.740 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: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -247.941464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.941464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.277508 (E_RNA) where: Base-Base interactions energy: -161.137 where: short stacking energy: -83.331 Base-Backbone interact. energy: -0.955 local terms energy: -86.184735 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -316.934840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.934840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.022819 (E_RNA) where: Base-Base interactions energy: -211.853 where: short stacking energy: -120.198 Base-Backbone interact. energy: -0.579 local terms energy: -104.590219 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -313.466713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.466713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.559165 (E_RNA) where: Base-Base interactions energy: -205.468 where: short stacking energy: -114.972 Base-Backbone interact. energy: 0.456 local terms energy: -108.547388 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -307.955046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.955046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.050681 (E_RNA) where: Base-Base interactions energy: -198.367 where: short stacking energy: -113.461 Base-Backbone interact. energy: -0.066 local terms energy: -109.617245 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -29.910 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: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -289.932476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.932476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.874495 (E_RNA) where: Base-Base interactions energy: -181.182 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.446 local terms energy: -109.246651 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -298.174372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.174372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.196815 (E_RNA) where: Base-Base interactions energy: -196.534 where: short stacking energy: -115.394 Base-Backbone interact. energy: -0.289 local terms energy: -101.373216 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -30.264 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: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -287.273990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.273990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.446549 (E_RNA) where: Base-Base interactions energy: -184.354 where: short stacking energy: -106.561 Base-Backbone interact. energy: -0.781 local terms energy: -102.311661 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -275.129356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.129356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.396346 (E_RNA) where: Base-Base interactions energy: -175.991 where: short stacking energy: -98.267 Base-Backbone interact. energy: 0.539 local terms energy: -99.944901 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -262.483501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.483501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.602323 (E_RNA) where: Base-Base interactions energy: -172.198 where: short stacking energy: -89.353 Base-Backbone interact. energy: -0.005 local terms energy: -90.399155 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -22.853 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: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -248.108502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.108502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.775549 (E_RNA) where: Base-Base interactions energy: -158.169 where: short stacking energy: -89.573 Base-Backbone interact. energy: -0.177 local terms energy: -90.430313 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -22.190 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: 209 Temperature: 1.350000 Total energy: -246.298044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.298044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.437054 (E_RNA) where: Base-Base interactions energy: -160.427 where: short stacking energy: -83.941 Base-Backbone interact. energy: -0.006 local terms energy: -86.003505 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -312.326663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.326663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.387783 (E_RNA) where: Base-Base interactions energy: -200.022 where: short stacking energy: -112.141 Base-Backbone interact. energy: -1.393 local terms energy: -110.972801 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -26.565 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -310.519045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.519045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.679899 (E_RNA) where: Base-Base interactions energy: -196.075 where: short stacking energy: -119.806 Base-Backbone interact. energy: -0.495 local terms energy: -114.109855 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -303.091930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.091930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.399425 (E_RNA) where: Base-Base interactions energy: -196.943 where: short stacking energy: -112.983 Base-Backbone interact. energy: -0.480 local terms energy: -105.975430 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -32.281 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: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -292.197573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.197573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.198862 (E_RNA) where: Base-Base interactions energy: -190.115 where: short stacking energy: -97.151 Base-Backbone interact. energy: -0.012 local terms energy: -102.071450 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -27.428 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: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -283.003500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.003500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.233371 (E_RNA) where: Base-Base interactions energy: -188.141 where: short stacking energy: -112.736 Base-Backbone interact. energy: -1.071 local terms energy: -94.021995 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -26.976 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -285.918157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.918157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.105059 (E_RNA) where: Base-Base interactions energy: -185.134 where: short stacking energy: -100.595 Base-Backbone interact. energy: -0.528 local terms energy: -100.443616 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -23.875 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -265.627842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.627842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.061221 (E_RNA) where: Base-Base interactions energy: -176.333 where: short stacking energy: -94.724 Base-Backbone interact. energy: -0.383 local terms energy: -89.345459 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -26.095 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: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -261.059551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.059551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.487769 (E_RNA) where: Base-Base interactions energy: -175.549 where: short stacking energy: -91.327 Base-Backbone interact. energy: -0.217 local terms energy: -85.721560 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -24.428 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: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -251.353487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.353487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.684637 (E_RNA) where: Base-Base interactions energy: -171.652 where: short stacking energy: -87.626 Base-Backbone interact. energy: -0.188 local terms energy: -79.844786 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -247.808024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.808024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.883137 (E_RNA) where: Base-Base interactions energy: -171.425 where: short stacking energy: -92.990 Base-Backbone interact. energy: -0.322 local terms energy: -76.136622 where: bonds (distance) C4'-P energy: -7.194 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -26.684 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: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -319.046894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.046894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.065347 (E_RNA) where: Base-Base interactions energy: -209.665 where: short stacking energy: -114.647 Base-Backbone interact. energy: -1.051 local terms energy: -108.348884 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -313.851408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.851408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.977687 (E_RNA) where: Base-Base interactions energy: -201.933 where: short stacking energy: -101.421 Base-Backbone interact. energy: 0.263 local terms energy: -112.308227 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -32.488 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: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -294.775748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.775748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.798376 (E_RNA) where: Base-Base interactions energy: -185.978 where: short stacking energy: -107.002 Base-Backbone interact. energy: -1.031 local terms energy: -107.789337 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -291.769537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.769537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.003832 (E_RNA) where: Base-Base interactions energy: -188.173 where: short stacking energy: -103.689 Base-Backbone interact. energy: -0.642 local terms energy: -103.188550 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -27.646 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -293.078095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.078095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.271458 (E_RNA) where: Base-Base interactions energy: -191.840 where: short stacking energy: -109.563 Base-Backbone interact. energy: 1.600 local terms energy: -103.031450 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -27.301 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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -283.287004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.287004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.689352 (E_RNA) where: Base-Base interactions energy: -189.792 where: short stacking energy: -107.872 Base-Backbone interact. energy: -0.005 local terms energy: -93.891486 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -284.181083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.181083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.204388 (E_RNA) where: Base-Base interactions energy: -196.020 where: short stacking energy: -110.179 Base-Backbone interact. energy: -0.989 local terms energy: -87.195457 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -262.144759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.144759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.367847 (E_RNA) where: Base-Base interactions energy: -162.966 where: short stacking energy: -88.400 Base-Backbone interact. energy: -1.199 local terms energy: -98.202343 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -250.350342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.350342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.788601 (E_RNA) where: Base-Base interactions energy: -158.892 where: short stacking energy: -80.049 Base-Backbone interact. energy: -1.643 local terms energy: -90.253248 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -23.408 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: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -259.703630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.703630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.836404 (E_RNA) where: Base-Base interactions energy: -168.823 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.346 local terms energy: -90.667411 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -326.287975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.287975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.590219 (E_RNA) where: Base-Base interactions energy: -212.937 where: short stacking energy: -116.484 Base-Backbone interact. energy: -1.896 local terms energy: -111.756975 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -30.230 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: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -317.452545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.452545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.551417 (E_RNA) where: Base-Base interactions energy: -210.014 where: short stacking energy: -122.695 Base-Backbone interact. energy: -0.438 local terms energy: -107.099982 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -31.778 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: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -304.494677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.494677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.614396 (E_RNA) where: Base-Base interactions energy: -204.619 where: short stacking energy: -121.251 Base-Backbone interact. energy: 2.062 local terms energy: -102.057036 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -27.879 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: 212 Temperature: 1.050000 Total energy: -310.817153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.817153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.219782 (E_RNA) where: Base-Base interactions energy: -201.548 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.000 local terms energy: -109.671445 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -286.640495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.640495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.773438 (E_RNA) where: Base-Base interactions energy: -190.431 where: short stacking energy: -98.389 Base-Backbone interact. energy: -0.026 local terms energy: -96.316404 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -289.473476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.473476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.802171 (E_RNA) where: Base-Base interactions energy: -187.360 where: short stacking energy: -106.399 Base-Backbone interact. energy: 0.102 local terms energy: -102.544017 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -27.574 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: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -265.720235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.720235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.742650 (E_RNA) where: Base-Base interactions energy: -175.529 where: short stacking energy: -90.051 Base-Backbone interact. energy: -0.733 local terms energy: -89.481258 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -21.451 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -268.857011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.857011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.879189 (E_RNA) where: Base-Base interactions energy: -182.120 where: short stacking energy: -96.877 Base-Backbone interact. energy: -0.259 local terms energy: -86.500136 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -23.061 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: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -263.345357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.345357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.376895 (E_RNA) where: Base-Base interactions energy: -173.925 where: short stacking energy: -94.755 Base-Backbone interact. energy: -0.255 local terms energy: -89.196856 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -249.729356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.729356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.859585 (E_RNA) where: Base-Base interactions energy: -166.796 where: short stacking energy: -87.051 Base-Backbone interact. energy: 0.963 local terms energy: -85.026784 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -19.269 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: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -328.537217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.537217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.550190 (E_RNA) where: Base-Base interactions energy: -215.725 where: short stacking energy: -120.375 Base-Backbone interact. energy: -0.158 local terms energy: -112.666959 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -306.936065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.936065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.143420 (E_RNA) where: Base-Base interactions energy: -195.865 where: short stacking energy: -104.309 Base-Backbone interact. energy: -0.743 local terms energy: -110.535454 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -27.931 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -305.290545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.290545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.462047 (E_RNA) where: Base-Base interactions energy: -205.935 where: short stacking energy: -112.019 Base-Backbone interact. energy: -0.481 local terms energy: -99.045864 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -26.222 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -290.198779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.198779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.372636 (E_RNA) where: Base-Base interactions energy: -190.798 where: short stacking energy: -105.114 Base-Backbone interact. energy: -1.007 local terms energy: -98.567253 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -298.033623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.033623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.187216 (E_RNA) where: Base-Base interactions energy: -195.349 where: short stacking energy: -119.020 Base-Backbone interact. energy: -0.397 local terms energy: -102.441066 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -260.013491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.013491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.269101 (E_RNA) where: Base-Base interactions energy: -166.604 where: short stacking energy: -90.245 Base-Backbone interact. energy: -1.094 local terms energy: -92.571545 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -279.934281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.934281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.112498 (E_RNA) where: Base-Base interactions energy: -182.184 where: short stacking energy: -97.380 Base-Backbone interact. energy: -0.151 local terms energy: -97.777750 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -258.035363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.035363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.153212 (E_RNA) where: Base-Base interactions energy: -161.909 where: short stacking energy: -82.262 Base-Backbone interact. energy: -2.470 local terms energy: -96.774363 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -264.616885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.616885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.728212 (E_RNA) where: Base-Base interactions energy: -179.091 where: short stacking energy: -95.005 Base-Backbone interact. energy: -0.006 local terms energy: -85.630554 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -235.844937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.844937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.192840 (E_RNA) where: Base-Base interactions energy: -151.432 where: short stacking energy: -81.256 Base-Backbone interact. energy: -0.165 local terms energy: -84.595882 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -319.149971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.149971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.211275 (E_RNA) where: Base-Base interactions energy: -203.502 where: short stacking energy: -112.679 Base-Backbone interact. energy: -0.323 local terms energy: -115.386527 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -24.031 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: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -317.558711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.558711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.921434 (E_RNA) where: Base-Base interactions energy: -204.343 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.645 local terms energy: -112.933479 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -297.976328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.976328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.039526 (E_RNA) where: Base-Base interactions energy: -192.827 where: short stacking energy: -106.067 Base-Backbone interact. energy: -1.011 local terms energy: -104.202050 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -317.710212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.710212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.817350 (E_RNA) where: Base-Base interactions energy: -207.704 where: short stacking energy: -119.408 Base-Backbone interact. energy: -0.065 local terms energy: -110.047468 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -295.620855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.620855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.823949 (E_RNA) where: Base-Base interactions energy: -186.017 where: short stacking energy: -101.067 Base-Backbone interact. energy: -0.559 local terms energy: -109.247054 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -278.833043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.833043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.856794 (E_RNA) where: Base-Base interactions energy: -177.292 where: short stacking energy: -93.681 Base-Backbone interact. energy: -0.772 local terms energy: -100.793276 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -279.506464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.506464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.632268 (E_RNA) where: Base-Base interactions energy: -181.459 where: short stacking energy: -99.892 Base-Backbone interact. energy: -0.128 local terms energy: -103.045385 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -268.706517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.706517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.511081 (E_RNA) where: Base-Base interactions energy: -173.492 where: short stacking energy: -101.339 Base-Backbone interact. energy: 1.957 local terms energy: -98.975852 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -279.968596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.968596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.229677 (E_RNA) where: Base-Base interactions energy: -195.888 where: short stacking energy: -102.787 Base-Backbone interact. energy: 0.277 local terms energy: -84.618927 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -251.628537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.628537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.817890 (E_RNA) where: Base-Base interactions energy: -162.032 where: short stacking energy: -80.683 Base-Backbone interact. energy: -0.259 local terms energy: -89.527113 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -319.867126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.867126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.875465 (E_RNA) where: Base-Base interactions energy: -210.036 where: short stacking energy: -118.784 Base-Backbone interact. energy: -0.666 local terms energy: -109.173813 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -313.522104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.522104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.654686 (E_RNA) where: Base-Base interactions energy: -196.277 where: short stacking energy: -115.055 Base-Backbone interact. energy: -1.084 local terms energy: -116.293727 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -31.737 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: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -301.568219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.568219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.857361 (E_RNA) where: Base-Base interactions energy: -193.279 where: short stacking energy: -106.798 Base-Backbone interact. energy: -3.116 local terms energy: -105.461579 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -292.516208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.516208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.640633 (E_RNA) where: Base-Base interactions energy: -186.178 where: short stacking energy: -94.525 Base-Backbone interact. energy: -0.605 local terms energy: -105.857744 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -288.511745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.511745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.788704 (E_RNA) where: Base-Base interactions energy: -192.649 where: short stacking energy: -104.654 Base-Backbone interact. energy: -0.002 local terms energy: -96.137301 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -25.432 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: 215 Temperature: 1.150000 Total energy: -278.241831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.241831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.550818 (E_RNA) where: Base-Base interactions energy: -182.044 where: short stacking energy: -95.351 Base-Backbone interact. energy: -1.476 local terms energy: -96.031145 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -286.032491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.032491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.270572 (E_RNA) where: Base-Base interactions energy: -189.859 where: short stacking energy: -99.303 Base-Backbone interact. energy: -0.462 local terms energy: -95.949477 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -266.260479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.260479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.533626 (E_RNA) where: Base-Base interactions energy: -174.087 where: short stacking energy: -92.617 Base-Backbone interact. energy: -0.326 local terms energy: -92.119900 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -270.120548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.120548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.568810 (E_RNA) where: Base-Base interactions energy: -165.860 where: short stacking energy: -86.358 Base-Backbone interact. energy: -0.600 local terms energy: -104.109011 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -21.935 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: 215 Temperature: 1.350000 Total energy: -237.917413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.917413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.131244 (E_RNA) where: Base-Base interactions energy: -157.427 where: short stacking energy: -85.428 Base-Backbone interact. energy: -0.181 local terms energy: -80.523069 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -16.222 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: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -326.100677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.100677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.150663 (E_RNA) where: Base-Base interactions energy: -216.103 where: short stacking energy: -122.136 Base-Backbone interact. energy: -0.793 local terms energy: -109.254176 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -315.029481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.029481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.245935 (E_RNA) where: Base-Base interactions energy: -208.110 where: short stacking energy: -119.166 Base-Backbone interact. energy: 0.358 local terms energy: -107.494074 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -303.910853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.910853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.041350 (E_RNA) where: Base-Base interactions energy: -196.905 where: short stacking energy: -110.662 Base-Backbone interact. energy: -0.358 local terms energy: -106.778008 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -298.713408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.713408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.760809 (E_RNA) where: Base-Base interactions energy: -194.605 where: short stacking energy: -105.676 Base-Backbone interact. energy: 2.135 local terms energy: -106.291047 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -296.114115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.114115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.375827 (E_RNA) where: Base-Base interactions energy: -194.578 where: short stacking energy: -104.118 Base-Backbone interact. energy: -0.883 local terms energy: -100.914311 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -287.133627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.133627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.314802 (E_RNA) where: Base-Base interactions energy: -195.027 where: short stacking energy: -109.283 Base-Backbone interact. energy: -0.786 local terms energy: -91.501513 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -28.614 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -280.630665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.630665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.910822 (E_RNA) where: Base-Base interactions energy: -183.364 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.298 local terms energy: -97.248333 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -253.106359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.106359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.579535 (E_RNA) where: Base-Base interactions energy: -160.824 where: short stacking energy: -90.118 Base-Backbone interact. energy: -1.664 local terms energy: -91.091559 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -258.571211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.571211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.973080 (E_RNA) where: Base-Base interactions energy: -176.132 where: short stacking energy: -98.828 Base-Backbone interact. energy: -0.835 local terms energy: -82.005919 where: bonds (distance) C4'-P energy: -8.718 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -24.649 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: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -251.816539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.816539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.826776 (E_RNA) where: Base-Base interactions energy: -165.352 where: short stacking energy: -92.094 Base-Backbone interact. energy: 1.124 local terms energy: -88.599052 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -316.605788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.683563 (E_RNA) where: Base-Base interactions energy: -206.385 where: short stacking energy: -119.548 Base-Backbone interact. energy: -0.694 local terms energy: -109.604404 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -312.564666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.564666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.916207 (E_RNA) where: Base-Base interactions energy: -205.886 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.040 local terms energy: -106.990207 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -303.757272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.757272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.945093 (E_RNA) where: Base-Base interactions energy: -201.019 where: short stacking energy: -113.013 Base-Backbone interact. energy: -0.621 local terms energy: -102.304798 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -29.133 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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -307.064927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.064927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.206951 (E_RNA) where: Base-Base interactions energy: -196.380 where: short stacking energy: -103.992 Base-Backbone interact. energy: -0.412 local terms energy: -110.414954 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -29.901 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: 217 Temperature: 1.100000 Total energy: -287.022801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.022801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.141662 (E_RNA) where: Base-Base interactions energy: -186.701 where: short stacking energy: -99.267 Base-Backbone interact. energy: -0.870 local terms energy: -99.570832 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -298.081052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.081052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.114284 (E_RNA) where: Base-Base interactions energy: -201.605 where: short stacking energy: -118.888 Base-Backbone interact. energy: -0.828 local terms energy: -95.681688 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -270.971913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.971913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.163383 (E_RNA) where: Base-Base interactions energy: -186.716 where: short stacking energy: -97.407 Base-Backbone interact. energy: -0.098 local terms energy: -84.349225 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -25.123 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: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -268.120161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.120161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.213389 (E_RNA) where: Base-Base interactions energy: -170.838 where: short stacking energy: -94.630 Base-Backbone interact. energy: -0.253 local terms energy: -97.122097 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -27.214 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: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -259.112321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.112321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.122312 (E_RNA) where: Base-Base interactions energy: -177.857 where: short stacking energy: -99.494 Base-Backbone interact. energy: 1.089 local terms energy: -82.355027 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -257.616362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.616362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.791577 (E_RNA) where: Base-Base interactions energy: -161.939 where: short stacking energy: -94.006 Base-Backbone interact. energy: -0.642 local terms energy: -95.210532 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -22.688 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: 218 Temperature: 0.900000 Total energy: -307.172237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.172237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.429339 (E_RNA) where: Base-Base interactions energy: -197.455 where: short stacking energy: -112.114 Base-Backbone interact. energy: -0.161 local terms energy: -109.812443 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -26.763 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -308.991175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.991175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.029532 (E_RNA) where: Base-Base interactions energy: -201.048 where: short stacking energy: -111.332 Base-Backbone interact. energy: -1.665 local terms energy: -106.316193 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -301.933743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.933743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.058771 (E_RNA) where: Base-Base interactions energy: -197.079 where: short stacking energy: -107.429 Base-Backbone interact. energy: -0.723 local terms energy: -104.257395 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -304.119832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.119832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.213429 (E_RNA) where: Base-Base interactions energy: -196.827 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.697 local terms energy: -106.689251 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -290.270529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.270529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.543560 (E_RNA) where: Base-Base interactions energy: -182.499 where: short stacking energy: -103.577 Base-Backbone interact. energy: -0.018 local terms energy: -108.026651 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -29.505 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: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -283.919085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.919085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.107257 (E_RNA) where: Base-Base interactions energy: -184.934 where: short stacking energy: -100.826 Base-Backbone interact. energy: -0.828 local terms energy: -98.345659 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -268.396272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.396272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.821757 (E_RNA) where: Base-Base interactions energy: -172.005 where: short stacking energy: -84.678 Base-Backbone interact. energy: -0.983 local terms energy: -95.834225 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -21.076 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: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -267.821649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.821649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.071716 (E_RNA) where: Base-Base interactions energy: -181.993 where: short stacking energy: -96.147 Base-Backbone interact. energy: -0.316 local terms energy: -85.763432 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -250.245929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.245929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.525760 (E_RNA) where: Base-Base interactions energy: -161.255 where: short stacking energy: -82.409 Base-Backbone interact. energy: -0.036 local terms energy: -89.233867 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -17.997 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: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -251.640537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.640537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.671500 (E_RNA) where: Base-Base interactions energy: -164.553 where: short stacking energy: -81.922 Base-Backbone interact. energy: -0.278 local terms energy: -86.840188 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -16.606 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: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -316.814653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.814653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.891919 (E_RNA) where: Base-Base interactions energy: -205.625 where: short stacking energy: -119.784 Base-Backbone interact. energy: -0.242 local terms energy: -111.024837 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -314.055891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.055891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.314559 (E_RNA) where: Base-Base interactions energy: -204.233 where: short stacking energy: -118.389 Base-Backbone interact. energy: 1.221 local terms energy: -111.302928 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -313.603038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.603038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.984208 (E_RNA) where: Base-Base interactions energy: -196.506 where: short stacking energy: -116.195 Base-Backbone interact. energy: -1.047 local terms energy: -116.430774 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -33.422 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -298.282115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.282115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.578862 (E_RNA) where: Base-Base interactions energy: -185.930 where: short stacking energy: -104.227 Base-Backbone interact. energy: -0.106 local terms energy: -112.542392 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -292.148018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.148018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.719135 (E_RNA) where: Base-Base interactions energy: -187.220 where: short stacking energy: -106.646 Base-Backbone interact. energy: -0.957 local terms energy: -104.541914 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -281.551410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.551410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.856376 (E_RNA) where: Base-Base interactions energy: -182.612 where: short stacking energy: -98.995 Base-Backbone interact. energy: -0.322 local terms energy: -98.923284 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -271.195950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.195950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.265051 (E_RNA) where: Base-Base interactions energy: -180.123 where: short stacking energy: -98.580 Base-Backbone interact. energy: -0.124 local terms energy: -91.018199 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -261.837013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.837013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.159721 (E_RNA) where: Base-Base interactions energy: -168.955 where: short stacking energy: -90.717 Base-Backbone interact. energy: -1.131 local terms energy: -92.074281 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -24.693 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: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -264.184182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.184182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.327776 (E_RNA) where: Base-Base interactions energy: -170.714 where: short stacking energy: -91.920 Base-Backbone interact. energy: -0.325 local terms energy: -93.287887 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -262.710408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.710408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.880924 (E_RNA) where: Base-Base interactions energy: -167.627 where: short stacking energy: -91.614 Base-Backbone interact. energy: -0.050 local terms energy: -95.203566 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -314.115611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.115611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.164803 (E_RNA) where: Base-Base interactions energy: -204.277 where: short stacking energy: -118.086 Base-Backbone interact. energy: -1.205 local terms energy: -108.683586 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -317.437092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.437092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.458591 (E_RNA) where: Base-Base interactions energy: -203.873 where: short stacking energy: -111.307 Base-Backbone interact. energy: -0.396 local terms energy: -113.189634 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -29.900 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: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -303.467068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.467068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.680671 (E_RNA) where: Base-Base interactions energy: -198.026 where: short stacking energy: -112.008 Base-Backbone interact. energy: -1.302 local terms energy: -104.352293 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -304.032250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.032250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.120730 (E_RNA) where: Base-Base interactions energy: -206.825 where: short stacking energy: -108.895 Base-Backbone interact. energy: -0.553 local terms energy: -96.742714 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -298.609017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.609017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.834051 (E_RNA) where: Base-Base interactions energy: -194.455 where: short stacking energy: -110.385 Base-Backbone interact. energy: -0.338 local terms energy: -104.041779 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -278.274110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.274110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.529672 (E_RNA) where: Base-Base interactions energy: -179.824 where: short stacking energy: -95.066 Base-Backbone interact. energy: -0.069 local terms energy: -98.637346 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -273.594923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.594923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.938318 (E_RNA) where: Base-Base interactions energy: -182.896 where: short stacking energy: -98.854 Base-Backbone interact. energy: -0.851 local terms energy: -90.191200 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -11.646 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -27.175 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -261.949110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.949110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.557850 (E_RNA) where: Base-Base interactions energy: -175.124 where: short stacking energy: -96.548 Base-Backbone interact. energy: 1.894 local terms energy: -90.327328 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -264.437033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.437033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.812299 (E_RNA) where: Base-Base interactions energy: -176.175 where: short stacking energy: -96.801 Base-Backbone interact. energy: -0.658 local terms energy: -89.979169 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -204.599394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.599394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.593587 (E_RNA) where: Base-Base interactions energy: -127.854 where: short stacking energy: -72.153 Base-Backbone interact. energy: 0.223 local terms energy: -79.961949 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -10.589 Dist. restrs. and SS energy: 2.994 (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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -311.673549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.673549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.769092 (E_RNA) where: Base-Base interactions energy: -200.912 where: short stacking energy: -109.248 Base-Backbone interact. energy: -0.204 local terms energy: -110.652853 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -24.334 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: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -319.618903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.618903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.652579 (E_RNA) where: Base-Base interactions energy: -204.999 where: short stacking energy: -114.881 Base-Backbone interact. energy: -0.259 local terms energy: -114.394583 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -307.141568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.141568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.156529 (E_RNA) where: Base-Base interactions energy: -197.401 where: short stacking energy: -118.106 Base-Backbone interact. energy: -1.068 local terms energy: -108.687653 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -32.332 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: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -305.199998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.199998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.282163 (E_RNA) where: Base-Base interactions energy: -195.016 where: short stacking energy: -106.495 Base-Backbone interact. energy: -0.463 local terms energy: -109.803099 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -290.389018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.389018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.395926 (E_RNA) where: Base-Base interactions energy: -196.328 where: short stacking energy: -108.913 Base-Backbone interact. energy: -1.190 local terms energy: -92.877614 where: bonds (distance) C4'-P energy: -10.760 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -28.680 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -283.463383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.463383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.560075 (E_RNA) where: Base-Base interactions energy: -180.702 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.694 local terms energy: -102.163638 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -275.047263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.047263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.055462 (E_RNA) where: Base-Base interactions energy: -173.719 where: short stacking energy: -90.717 Base-Backbone interact. energy: -0.977 local terms energy: -100.359580 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -22.534 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -276.196849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.196849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.647171 (E_RNA) where: Base-Base interactions energy: -178.180 where: short stacking energy: -95.763 Base-Backbone interact. energy: 0.645 local terms energy: -99.112666 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -10.550 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -28.037 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -261.730275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.730275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.871535 (E_RNA) where: Base-Base interactions energy: -176.034 where: short stacking energy: -89.476 Base-Backbone interact. energy: -0.173 local terms energy: -85.665259 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -21.229 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: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -239.582324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.582324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.207724 (E_RNA) where: Base-Base interactions energy: -164.451 where: short stacking energy: -89.075 Base-Backbone interact. energy: -0.127 local terms energy: -75.629510 where: bonds (distance) C4'-P energy: -5.309 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -318.689897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.689897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.756737 (E_RNA) where: Base-Base interactions energy: -207.350 where: short stacking energy: -116.260 Base-Backbone interact. energy: -0.143 local terms energy: -111.263953 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -32.370 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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -307.612544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.612544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.082256 (E_RNA) where: Base-Base interactions energy: -207.416 where: short stacking energy: -112.221 Base-Backbone interact. energy: -0.150 local terms energy: -100.516804 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -25.148 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: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -302.252699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.252699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.266073 (E_RNA) where: Base-Base interactions energy: -194.654 where: short stacking energy: -103.637 Base-Backbone interact. energy: -0.061 local terms energy: -107.551225 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -314.443708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.443708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.800117 (E_RNA) where: Base-Base interactions energy: -198.464 where: short stacking energy: -120.162 Base-Backbone interact. energy: -0.231 local terms energy: -116.105440 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -287.470889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.470889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.784215 (E_RNA) where: Base-Base interactions energy: -181.177 where: short stacking energy: -100.398 Base-Backbone interact. energy: -0.199 local terms energy: -106.407975 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -27.531 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: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -288.306091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.306091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.378846 (E_RNA) where: Base-Base interactions energy: -184.855 where: short stacking energy: -103.809 Base-Backbone interact. energy: -0.748 local terms energy: -102.775619 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -25.616 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: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -272.561148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.561148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.094939 (E_RNA) where: Base-Base interactions energy: -180.944 where: short stacking energy: -91.075 Base-Backbone interact. energy: -3.987 local terms energy: -88.164434 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -269.994981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.994981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.039266 (E_RNA) where: Base-Base interactions energy: -180.710 where: short stacking energy: -91.903 Base-Backbone interact. energy: -0.107 local terms energy: -89.221755 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -24.062 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: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -264.918132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.918132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.998092 (E_RNA) where: Base-Base interactions energy: -168.398 where: short stacking energy: -99.053 Base-Backbone interact. energy: -0.725 local terms energy: -95.874311 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -242.853101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.853101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.241179 (E_RNA) where: Base-Base interactions energy: -157.312 where: short stacking energy: -87.667 Base-Backbone interact. energy: -0.772 local terms energy: -85.157326 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -326.351734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.351734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.460308 (E_RNA) where: Base-Base interactions energy: -214.682 where: short stacking energy: -125.896 Base-Backbone interact. energy: -0.220 local terms energy: -111.558592 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -33.374 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: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -305.496357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.496357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.620769 (E_RNA) where: Base-Base interactions energy: -195.915 where: short stacking energy: -113.896 Base-Backbone interact. energy: -0.449 local terms energy: -109.256590 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -25.888 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: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -290.545923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.545923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.120109 (E_RNA) where: Base-Base interactions energy: -194.639 where: short stacking energy: -111.613 Base-Backbone interact. energy: -0.280 local terms energy: -96.201110 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -289.379905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.379905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.445372 (E_RNA) where: Base-Base interactions energy: -191.532 where: short stacking energy: -100.695 Base-Backbone interact. energy: -0.718 local terms energy: -97.196168 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -305.207689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.207689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.251734 (E_RNA) where: Base-Base interactions energy: -194.793 where: short stacking energy: -105.516 Base-Backbone interact. energy: -0.322 local terms energy: -110.136868 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -281.783439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.783439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.277527 (E_RNA) where: Base-Base interactions energy: -188.144 where: short stacking energy: -94.096 Base-Backbone interact. energy: -0.038 local terms energy: -94.095383 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -28.289 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: 223 Temperature: 1.200000 Total energy: -266.638470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.638470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.981245 (E_RNA) where: Base-Base interactions energy: -178.459 where: short stacking energy: -91.280 Base-Backbone interact. energy: -0.227 local terms energy: -88.294798 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -22.667 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: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -270.979768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.979768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.590719 (E_RNA) where: Base-Base interactions energy: -178.187 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.274 local terms energy: -93.129824 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -29.532 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: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -273.325463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.325463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.938773 (E_RNA) where: Base-Base interactions energy: -168.192 where: short stacking energy: -94.775 Base-Backbone interact. energy: -1.694 local terms energy: -104.052675 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -25.555 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: 223 Temperature: 1.350000 Total energy: -254.782066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.782066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.038652 (E_RNA) where: Base-Base interactions energy: -167.416 where: short stacking energy: -87.202 Base-Backbone interact. energy: -0.089 local terms energy: -87.532922 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -20.286 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: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -316.712057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.712057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.910913 (E_RNA) where: Base-Base interactions energy: -204.319 where: short stacking energy: -118.782 Base-Backbone interact. energy: -0.305 local terms energy: -112.286374 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -329.459904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.459904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.628170 (E_RNA) where: Base-Base interactions energy: -210.102 where: short stacking energy: -126.341 Base-Backbone interact. energy: -1.012 local terms energy: -118.514607 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -31.951 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: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -306.755642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.755642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.918074 (E_RNA) where: Base-Base interactions energy: -200.238 where: short stacking energy: -120.206 Base-Backbone interact. energy: -0.034 local terms energy: -106.645400 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -293.815925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.815925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.938865 (E_RNA) where: Base-Base interactions energy: -194.441 where: short stacking energy: -110.005 Base-Backbone interact. energy: -0.594 local terms energy: -98.903999 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -28.263 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -272.393524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.393524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.877045 (E_RNA) where: Base-Base interactions energy: -175.625 where: short stacking energy: -97.019 Base-Backbone interact. energy: -0.430 local terms energy: -96.822076 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -25.022 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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -278.380965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.380965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.657969 (E_RNA) where: Base-Base interactions energy: -180.092 where: short stacking energy: -96.644 Base-Backbone interact. energy: -0.434 local terms energy: -98.132728 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -26.019 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: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -264.291392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.291392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.456047 (E_RNA) where: Base-Base interactions energy: -170.921 where: short stacking energy: -90.921 Base-Backbone interact. energy: 0.037 local terms energy: -93.571841 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -255.948377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.948377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.008477 (E_RNA) where: Base-Base interactions energy: -178.453 where: short stacking energy: -93.269 Base-Backbone interact. energy: -0.191 local terms energy: -77.364784 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -256.276177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.276177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.457481 (E_RNA) where: Base-Base interactions energy: -166.040 where: short stacking energy: -89.136 Base-Backbone interact. energy: -0.321 local terms energy: -90.096820 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -20.473 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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -235.889642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.889642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.264977 (E_RNA) where: Base-Base interactions energy: -157.126 where: short stacking energy: -85.569 Base-Backbone interact. energy: 0.310 local terms energy: -80.449463 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -313.036936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.036936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.122492 (E_RNA) where: Base-Base interactions energy: -206.418 where: short stacking energy: -116.630 Base-Backbone interact. energy: -0.049 local terms energy: -106.655421 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -307.986063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.986063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.169371 (E_RNA) where: Base-Base interactions energy: -199.005 where: short stacking energy: -117.332 Base-Backbone interact. energy: -1.223 local terms energy: -107.941893 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -28.442 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: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -325.103239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.103239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.215672 (E_RNA) where: Base-Base interactions energy: -210.598 where: short stacking energy: -127.786 Base-Backbone interact. energy: -0.541 local terms energy: -114.075888 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -32.254 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: 225 Temperature: 1.050000 Total energy: -291.556052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.556052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.621256 (E_RNA) where: Base-Base interactions energy: -188.741 where: short stacking energy: -101.232 Base-Backbone interact. energy: -0.207 local terms energy: -102.673544 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -285.189431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.189431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.302310 (E_RNA) where: Base-Base interactions energy: -187.591 where: short stacking energy: -103.504 Base-Backbone interact. energy: -0.016 local terms energy: -97.695515 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -277.390310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.390310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.472736 (E_RNA) where: Base-Base interactions energy: -176.836 where: short stacking energy: -89.372 Base-Backbone interact. energy: -1.079 local terms energy: -99.557826 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -21.012 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -267.439366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.439366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.554701 (E_RNA) where: Base-Base interactions energy: -164.371 where: short stacking energy: -80.094 Base-Backbone interact. energy: -2.346 local terms energy: -100.838214 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -25.102 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: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -261.805519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.805519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.854673 (E_RNA) where: Base-Base interactions energy: -173.747 where: short stacking energy: -92.022 Base-Backbone interact. energy: 2.012 local terms energy: -90.119863 where: bonds (distance) C4'-P energy: -7.727 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -245.135196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.135196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.345892 (E_RNA) where: Base-Base interactions energy: -145.077 where: short stacking energy: -85.600 Base-Backbone interact. energy: -0.399 local terms energy: -100.869354 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -24.886 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: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -240.248170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.248170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.538097 (E_RNA) where: Base-Base interactions energy: -154.324 where: short stacking energy: -81.852 Base-Backbone interact. energy: -1.008 local terms energy: -86.206062 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -16.231 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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -319.043225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.043225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.271985 (E_RNA) where: Base-Base interactions energy: -210.434 where: short stacking energy: -127.784 Base-Backbone interact. energy: -0.947 local terms energy: -107.890558 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -29.885 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: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -313.532568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.532568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.604709 (E_RNA) where: Base-Base interactions energy: -206.350 where: short stacking energy: -114.807 Base-Backbone interact. energy: -0.459 local terms energy: -106.795698 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -326.767141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.767141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.953181 (E_RNA) where: Base-Base interactions energy: -212.642 where: short stacking energy: -117.790 Base-Backbone interact. energy: -0.683 local terms energy: -113.627955 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -31.508 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: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -297.540228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.540228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.327619 (E_RNA) where: Base-Base interactions energy: -193.251 where: short stacking energy: -106.047 Base-Backbone interact. energy: -0.688 local terms energy: -104.388701 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -286.798977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.798977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.197249 (E_RNA) where: Base-Base interactions energy: -186.269 where: short stacking energy: -101.295 Base-Backbone interact. energy: -0.626 local terms energy: -100.301483 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -22.771 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -282.652159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.652159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.768029 (E_RNA) where: Base-Base interactions energy: -182.484 where: short stacking energy: -91.736 Base-Backbone interact. energy: -1.483 local terms energy: -98.801000 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -277.565658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.565658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.847989 (E_RNA) where: Base-Base interactions energy: -178.306 where: short stacking energy: -89.402 Base-Backbone interact. energy: -1.418 local terms energy: -98.123578 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -25.087 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: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -261.172944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.172944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.696168 (E_RNA) where: Base-Base interactions energy: -165.813 where: short stacking energy: -73.853 Base-Backbone interact. energy: -1.776 local terms energy: -94.106773 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -261.669611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.669611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.076022 (E_RNA) where: Base-Base interactions energy: -175.659 where: short stacking energy: -93.756 Base-Backbone interact. energy: -0.007 local terms energy: -86.410103 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -249.727593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.727593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.913205 (E_RNA) where: Base-Base interactions energy: -167.229 where: short stacking energy: -88.176 Base-Backbone interact. energy: -0.343 local terms energy: -82.341302 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -314.912973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.912973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.236156 (E_RNA) where: Base-Base interactions energy: -209.377 where: short stacking energy: -113.220 Base-Backbone interact. energy: -1.074 local terms energy: -104.784909 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -324.262724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.262724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.406986 (E_RNA) where: Base-Base interactions energy: -213.432 where: short stacking energy: -120.563 Base-Backbone interact. energy: -1.016 local terms energy: -109.958681 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -299.412527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.412527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.514726 (E_RNA) where: Base-Base interactions energy: -198.722 where: short stacking energy: -105.747 Base-Backbone interact. energy: 0.347 local terms energy: -101.139461 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -303.997123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.997123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.333083 (E_RNA) where: Base-Base interactions energy: -194.736 where: short stacking energy: -110.582 Base-Backbone interact. energy: -0.204 local terms energy: -109.393623 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -28.900 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: 227 Temperature: 1.100000 Total energy: -294.336016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.336016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.505992 (E_RNA) where: Base-Base interactions energy: -188.354 where: short stacking energy: -101.564 Base-Backbone interact. energy: -0.290 local terms energy: -105.862040 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -30.733 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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -286.147276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.147276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.252829 (E_RNA) where: Base-Base interactions energy: -193.278 where: short stacking energy: -106.761 Base-Backbone interact. energy: 0.609 local terms energy: -93.584025 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -265.353227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.353227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.166230 (E_RNA) where: Base-Base interactions energy: -177.935 where: short stacking energy: -97.117 Base-Backbone interact. energy: -0.162 local terms energy: -88.068765 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -22.943 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: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -254.511894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.511894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.534905 (E_RNA) where: Base-Base interactions energy: -171.742 where: short stacking energy: -84.939 Base-Backbone interact. energy: -0.132 local terms energy: -82.660603 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -250.942831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.942831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.615890 (E_RNA) where: Base-Base interactions energy: -155.959 where: short stacking energy: -76.979 Base-Backbone interact. energy: -1.049 local terms energy: -94.607860 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -17.470 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: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -242.633609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.633609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.726055 (E_RNA) where: Base-Base interactions energy: -160.863 where: short stacking energy: -81.931 Base-Backbone interact. energy: 0.566 local terms energy: -82.429577 where: bonds (distance) C4'-P energy: -8.768 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -317.358556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.358556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.603655 (E_RNA) where: Base-Base interactions energy: -208.567 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.031 local terms energy: -109.005454 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -309.851431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.851431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.013169 (E_RNA) where: Base-Base interactions energy: -202.086 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.477 local terms energy: -107.450111 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -28.040 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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -301.292932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.292932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.327617 (E_RNA) where: Base-Base interactions energy: -200.300 where: short stacking energy: -108.737 Base-Backbone interact. energy: 0.627 local terms energy: -101.654403 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -313.638999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.638999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.666350 (E_RNA) where: Base-Base interactions energy: -202.968 where: short stacking energy: -108.075 Base-Backbone interact. energy: -1.907 local terms energy: -108.790653 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -31.413 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -299.744601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.744601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.751414 (E_RNA) where: Base-Base interactions energy: -187.997 where: short stacking energy: -110.194 Base-Backbone interact. energy: -1.051 local terms energy: -110.703809 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -278.357261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.357261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.648194 (E_RNA) where: Base-Base interactions energy: -182.830 where: short stacking energy: -98.808 Base-Backbone interact. energy: 1.154 local terms energy: -96.972067 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -279.355336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.355336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.497587 (E_RNA) where: Base-Base interactions energy: -180.716 where: short stacking energy: -98.787 Base-Backbone interact. energy: -1.063 local terms energy: -97.718807 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -267.620846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.620846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.930412 (E_RNA) where: Base-Base interactions energy: -170.252 where: short stacking energy: -98.265 Base-Backbone interact. energy: -1.018 local terms energy: -96.660217 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -25.539 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: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -252.127268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.127268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.404877 (E_RNA) where: Base-Base interactions energy: -164.956 where: short stacking energy: -89.178 Base-Backbone interact. energy: -0.620 local terms energy: -86.828844 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -20.505 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: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -254.244811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.244811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.578998 (E_RNA) where: Base-Base interactions energy: -163.326 where: short stacking energy: -85.415 Base-Backbone interact. energy: -1.390 local terms energy: -89.863727 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -23.464 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: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -314.952322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.952322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.952322 (E_RNA) where: Base-Base interactions energy: -204.293 where: short stacking energy: -114.496 Base-Backbone interact. energy: -1.436 local terms energy: -109.223869 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -29.337 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: 229 Temperature: 0.950000 Total energy: -299.083451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.083451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.097680 (E_RNA) where: Base-Base interactions energy: -193.851 where: short stacking energy: -103.399 Base-Backbone interact. energy: -0.406 local terms energy: -104.840518 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -312.392100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.392100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.501724 (E_RNA) where: Base-Base interactions energy: -198.863 where: short stacking energy: -119.283 Base-Backbone interact. energy: -0.281 local terms energy: -113.358089 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -32.074 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: 229 Temperature: 1.050000 Total energy: -301.374039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.374039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.530838 (E_RNA) where: Base-Base interactions energy: -206.378 where: short stacking energy: -106.680 Base-Backbone interact. energy: 1.290 local terms energy: -96.443465 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -286.896127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.896127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.952485 (E_RNA) where: Base-Base interactions energy: -185.039 where: short stacking energy: -95.255 Base-Backbone interact. energy: -1.536 local terms energy: -100.377827 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -27.039 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -289.311876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.311876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.420284 (E_RNA) where: Base-Base interactions energy: -189.746 where: short stacking energy: -106.797 Base-Backbone interact. energy: -0.279 local terms energy: -99.394710 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -269.048829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.048829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.327468 (E_RNA) where: Base-Base interactions energy: -184.334 where: short stacking energy: -88.394 Base-Backbone interact. energy: -0.315 local terms energy: -84.678490 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -267.386257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.386257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.046290 (E_RNA) where: Base-Base interactions energy: -171.054 where: short stacking energy: -97.786 Base-Backbone interact. energy: -1.680 local terms energy: -95.312812 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -10.297 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -264.795372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.795372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.940320 (E_RNA) where: Base-Base interactions energy: -178.481 where: short stacking energy: -94.552 Base-Backbone interact. energy: 0.006 local terms energy: -86.465593 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -245.371553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.371553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.408343 (E_RNA) where: Base-Base interactions energy: -157.587 where: short stacking energy: -72.014 Base-Backbone interact. energy: -0.478 local terms energy: -87.343590 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -16.599 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: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -325.028613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.028613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.171641 (E_RNA) where: Base-Base interactions energy: -208.735 where: short stacking energy: -115.993 Base-Backbone interact. energy: -0.038 local terms energy: -116.398066 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -31.896 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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -299.801371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.801371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.934675 (E_RNA) where: Base-Base interactions energy: -195.989 where: short stacking energy: -106.175 Base-Backbone interact. energy: -1.202 local terms energy: -102.743560 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -23.315 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -311.639092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.639092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.924111 (E_RNA) where: Base-Base interactions energy: -200.393 where: short stacking energy: -111.909 Base-Backbone interact. energy: -0.807 local terms energy: -110.723962 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -305.542592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.542592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.684416 (E_RNA) where: Base-Base interactions energy: -208.095 where: short stacking energy: -117.649 Base-Backbone interact. energy: -0.429 local terms energy: -97.161012 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -281.533160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.533160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.558500 (E_RNA) where: Base-Base interactions energy: -184.484 where: short stacking energy: -95.316 Base-Backbone interact. energy: -0.509 local terms energy: -96.564945 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -277.767079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.767079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.855400 (E_RNA) where: Base-Base interactions energy: -178.370 where: short stacking energy: -92.567 Base-Backbone interact. energy: -1.081 local terms energy: -98.404067 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -28.457 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -280.992066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.992066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.507484 (E_RNA) where: Base-Base interactions energy: -183.551 where: short stacking energy: -91.803 Base-Backbone interact. energy: -0.420 local terms energy: -97.535933 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -257.918936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.918936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.336329 (E_RNA) where: Base-Base interactions energy: -169.044 where: short stacking energy: -86.059 Base-Backbone interact. energy: -0.756 local terms energy: -88.536636 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -238.857439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.857439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.869948 (E_RNA) where: Base-Base interactions energy: -160.226 where: short stacking energy: -76.827 Base-Backbone interact. energy: 1.021 local terms energy: -80.664824 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -264.515416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.515416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.663968 (E_RNA) where: Base-Base interactions energy: -178.084 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.189 local terms energy: -86.391161 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -325.494636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.494636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.590890 (E_RNA) where: Base-Base interactions energy: -214.127 where: short stacking energy: -119.497 Base-Backbone interact. energy: 0.150 local terms energy: -111.614060 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -31.229 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -307.837891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.837891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.882039 (E_RNA) where: Base-Base interactions energy: -201.858 where: short stacking energy: -115.515 Base-Backbone interact. energy: -0.456 local terms energy: -106.568274 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -299.635854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.635854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.998944 (E_RNA) where: Base-Base interactions energy: -194.364 where: short stacking energy: -111.163 Base-Backbone interact. energy: -0.564 local terms energy: -105.071676 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -26.439 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: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -278.928435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.928435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.014614 (E_RNA) where: Base-Base interactions energy: -184.317 where: short stacking energy: -99.221 Base-Backbone interact. energy: 0.223 local terms energy: -94.920508 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -290.352595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.352595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.385026 (E_RNA) where: Base-Base interactions energy: -190.074 where: short stacking energy: -113.047 Base-Backbone interact. energy: -0.207 local terms energy: -100.104207 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -264.305228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.305228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.596098 (E_RNA) where: Base-Base interactions energy: -170.308 where: short stacking energy: -82.893 Base-Backbone interact. energy: -0.622 local terms energy: -93.665846 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -290.595628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.595628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.833080 (E_RNA) where: Base-Base interactions energy: -186.049 where: short stacking energy: -101.369 Base-Backbone interact. energy: -0.704 local terms energy: -104.079509 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -255.534395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.534395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.854508 (E_RNA) where: Base-Base interactions energy: -171.062 where: short stacking energy: -89.708 Base-Backbone interact. energy: -0.150 local terms energy: -84.642474 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -20.715 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: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -267.061200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.061200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.636698 (E_RNA) where: Base-Base interactions energy: -169.968 where: short stacking energy: -93.342 Base-Backbone interact. energy: -0.056 local terms energy: -97.612229 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -24.523 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: 231 Temperature: 1.350000 Total energy: -260.756050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.756050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.052332 (E_RNA) where: Base-Base interactions energy: -175.361 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.209 local terms energy: -85.481633 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -11.018 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -25.975 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: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -317.945561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.945561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.003116 (E_RNA) where: Base-Base interactions energy: -204.245 where: short stacking energy: -110.532 Base-Backbone interact. energy: -1.485 local terms energy: -112.272747 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -30.471 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: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -311.332898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.332898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.431456 (E_RNA) where: Base-Base interactions energy: -198.036 where: short stacking energy: -110.416 Base-Backbone interact. energy: -0.424 local terms energy: -112.971424 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -32.527 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: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -304.990100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.990100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.023156 (E_RNA) where: Base-Base interactions energy: -199.807 where: short stacking energy: -112.836 Base-Backbone interact. energy: -0.955 local terms energy: -104.260929 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -284.460662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.460662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.813240 (E_RNA) where: Base-Base interactions energy: -191.445 where: short stacking energy: -99.573 Base-Backbone interact. energy: -0.588 local terms energy: -92.780571 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -19.137 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: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -289.799908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.799908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.020301 (E_RNA) where: Base-Base interactions energy: -183.704 where: short stacking energy: -103.441 Base-Backbone interact. energy: -0.525 local terms energy: -105.791333 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -26.925 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: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -290.154646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.154646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.314324 (E_RNA) where: Base-Base interactions energy: -190.564 where: short stacking energy: -101.609 Base-Backbone interact. energy: -0.613 local terms energy: -99.137879 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -20.655 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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -288.461916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.461916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.945805 (E_RNA) where: Base-Base interactions energy: -194.447 where: short stacking energy: -112.616 Base-Backbone interact. energy: -0.348 local terms energy: -94.150798 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -28.697 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: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -272.587278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.587278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.680605 (E_RNA) where: Base-Base interactions energy: -177.536 where: short stacking energy: -92.770 Base-Backbone interact. energy: -1.095 local terms energy: -94.049521 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -241.589694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.589694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.913422 (E_RNA) where: Base-Base interactions energy: -161.128 where: short stacking energy: -84.185 Base-Backbone interact. energy: -1.062 local terms energy: -79.724003 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -19.251 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -236.549765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.549765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.301251 (E_RNA) where: Base-Base interactions energy: -159.704 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.187 local terms energy: -77.410771 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -16.573 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: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -326.394159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.394159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.484292 (E_RNA) where: Base-Base interactions energy: -210.362 where: short stacking energy: -122.568 Base-Backbone interact. energy: -1.116 local terms energy: -115.005893 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -30.893 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -318.889529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.889529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.036523 (E_RNA) where: Base-Base interactions energy: -204.682 where: short stacking energy: -116.819 Base-Backbone interact. energy: 0.356 local terms energy: -114.709885 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -32.630 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: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -303.136839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.136839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.319762 (E_RNA) where: Base-Base interactions energy: -189.037 where: short stacking energy: -104.250 Base-Backbone interact. energy: -0.609 local terms energy: -113.673784 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -29.435 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: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -284.889416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.889416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.049613 (E_RNA) where: Base-Base interactions energy: -181.780 where: short stacking energy: -104.545 Base-Backbone interact. energy: -0.125 local terms energy: -103.144640 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -279.216884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.216884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.264761 (E_RNA) where: Base-Base interactions energy: -187.507 where: short stacking energy: -99.860 Base-Backbone interact. energy: -0.243 local terms energy: -91.515324 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -284.628961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.628961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.371344 (E_RNA) where: Base-Base interactions energy: -186.998 where: short stacking energy: -92.502 Base-Backbone interact. energy: -0.194 local terms energy: -98.179511 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -27.423 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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -271.375132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.375132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.760834 (E_RNA) where: Base-Base interactions energy: -183.505 where: short stacking energy: -105.172 Base-Backbone interact. energy: -1.073 local terms energy: -87.182686 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -10.964 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -271.332772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.332772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.514683 (E_RNA) where: Base-Base interactions energy: -178.904 where: short stacking energy: -95.484 Base-Backbone interact. energy: -0.666 local terms energy: -91.944328 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -24.773 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: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -235.663956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.663956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.684868 (E_RNA) where: Base-Base interactions energy: -158.955 where: short stacking energy: -76.623 Base-Backbone interact. energy: -0.235 local terms energy: -78.495194 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -17.338 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: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -253.586665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.586665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.620878 (E_RNA) where: Base-Base interactions energy: -169.548 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.132 local terms energy: -83.940836 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -11.315 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -23.470 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: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -323.038239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.038239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.213326 (E_RNA) where: Base-Base interactions energy: -206.869 where: short stacking energy: -120.262 Base-Backbone interact. energy: -0.008 local terms energy: -116.336426 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -28.539 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: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -316.227421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.227421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.265495 (E_RNA) where: Base-Base interactions energy: -209.270 where: short stacking energy: -110.566 Base-Backbone interact. energy: 0.292 local terms energy: -107.287255 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -302.560468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.560468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.701329 (E_RNA) where: Base-Base interactions energy: -198.764 where: short stacking energy: -113.523 Base-Backbone interact. energy: -0.448 local terms energy: -103.489375 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -304.654998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.654998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.870412 (E_RNA) where: Base-Base interactions energy: -198.369 where: short stacking energy: -112.377 Base-Backbone interact. energy: -0.838 local terms energy: -105.663035 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -24.867 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: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -292.158202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.158202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.822621 (E_RNA) where: Base-Base interactions energy: -183.328 where: short stacking energy: -110.603 Base-Backbone interact. energy: -0.973 local terms energy: -108.522041 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -29.714 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: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -288.493150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.493150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.624925 (E_RNA) where: Base-Base interactions energy: -186.613 where: short stacking energy: -102.034 Base-Backbone interact. energy: -0.577 local terms energy: -101.435144 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -271.814623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.814623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.836848 (E_RNA) where: Base-Base interactions energy: -178.399 where: short stacking energy: -96.757 Base-Backbone interact. energy: -0.424 local terms energy: -96.014106 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -279.682943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.682943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.827587 (E_RNA) where: Base-Base interactions energy: -181.089 where: short stacking energy: -104.342 Base-Backbone interact. energy: -0.112 local terms energy: -98.626310 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -257.956060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.956060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.030035 (E_RNA) where: Base-Base interactions energy: -170.165 where: short stacking energy: -89.955 Base-Backbone interact. energy: 0.157 local terms energy: -88.022093 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -241.824599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.824599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.124720 (E_RNA) where: Base-Base interactions energy: -161.710 where: short stacking energy: -88.077 Base-Backbone interact. energy: -0.032 local terms energy: -82.382940 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -326.332048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.332048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.416013 (E_RNA) where: Base-Base interactions energy: -211.504 where: short stacking energy: -123.210 Base-Backbone interact. energy: -0.161 local terms energy: -114.750356 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -32.671 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -306.656578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.656578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.789492 (E_RNA) where: Base-Base interactions energy: -202.875 where: short stacking energy: -114.232 Base-Backbone interact. energy: -0.016 local terms energy: -103.898396 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -30.904 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: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -310.542462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.542462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.032460 (E_RNA) where: Base-Base interactions energy: -197.297 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.156 local terms energy: -113.579961 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -29.062 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: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -302.881990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.881990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.057154 (E_RNA) where: Base-Base interactions energy: -197.314 where: short stacking energy: -111.791 Base-Backbone interact. energy: -0.962 local terms energy: -104.780645 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -287.434088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.434088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.641635 (E_RNA) where: Base-Base interactions energy: -183.501 where: short stacking energy: -99.763 Base-Backbone interact. energy: -0.009 local terms energy: -104.132363 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -26.868 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: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -275.427374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.427374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.189520 (E_RNA) where: Base-Base interactions energy: -185.124 where: short stacking energy: -97.860 Base-Backbone interact. energy: -0.001 local terms energy: -91.064862 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -23.648 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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -260.923598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.923598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.005991 (E_RNA) where: Base-Base interactions energy: -160.192 where: short stacking energy: -83.936 Base-Backbone interact. energy: -0.617 local terms energy: -100.197007 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -266.622045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.622045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.373737 (E_RNA) where: Base-Base interactions energy: -172.462 where: short stacking energy: -103.501 Base-Backbone interact. energy: -0.644 local terms energy: -97.267792 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 3.752 (S_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: 235 Temperature: 1.300000 Total energy: -250.921993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.921993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.033135 (E_RNA) where: Base-Base interactions energy: -152.618 where: short stacking energy: -67.957 Base-Backbone interact. energy: -0.093 local terms energy: -98.322855 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -231.434591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.434591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.167539 (E_RNA) where: Base-Base interactions energy: -156.500 where: short stacking energy: -86.388 Base-Backbone interact. energy: 2.144 local terms energy: -78.811483 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -15.208 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -308.515950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.515950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.691059 (E_RNA) where: Base-Base interactions energy: -199.099 where: short stacking energy: -110.165 Base-Backbone interact. energy: -0.692 local terms energy: -108.900607 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -26.659 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -314.259333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.259333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.282698 (E_RNA) where: Base-Base interactions energy: -206.794 where: short stacking energy: -116.735 Base-Backbone interact. energy: -0.413 local terms energy: -107.075622 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -27.661 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -296.965771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.965771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.089563 (E_RNA) where: Base-Base interactions energy: -195.498 where: short stacking energy: -111.173 Base-Backbone interact. energy: -0.034 local terms energy: -101.557388 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -30.712 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: 236 Temperature: 1.050000 Total energy: -293.028272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.028272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.194442 (E_RNA) where: Base-Base interactions energy: -196.989 where: short stacking energy: -108.158 Base-Backbone interact. energy: -0.343 local terms energy: -95.862302 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -26.524 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -279.518543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.518543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.152797 (E_RNA) where: Base-Base interactions energy: -180.020 where: short stacking energy: -101.340 Base-Backbone interact. energy: -2.359 local terms energy: -97.773586 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -29.137 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: 236 Temperature: 1.150000 Total energy: -281.193311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.193311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.278577 (E_RNA) where: Base-Base interactions energy: -190.371 where: short stacking energy: -103.999 Base-Backbone interact. energy: -0.184 local terms energy: -93.724116 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -269.110569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.110569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.384106 (E_RNA) where: Base-Base interactions energy: -178.055 where: short stacking energy: -90.976 Base-Backbone interact. energy: -0.413 local terms energy: -90.915971 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -22.652 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: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -260.555112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.555112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.941439 (E_RNA) where: Base-Base interactions energy: -177.324 where: short stacking energy: -92.478 Base-Backbone interact. energy: -0.135 local terms energy: -83.482105 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -15.721 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: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -271.361802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.361802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.539989 (E_RNA) where: Base-Base interactions energy: -178.629 where: short stacking energy: -89.716 Base-Backbone interact. energy: -0.208 local terms energy: -92.703394 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -19.119 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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -237.309415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.309415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.248220 (E_RNA) where: Base-Base interactions energy: -165.242 where: short stacking energy: -92.625 Base-Backbone interact. energy: -0.976 local terms energy: -74.029399 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -320.354178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.354178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.377994 (E_RNA) where: Base-Base interactions energy: -210.923 where: short stacking energy: -115.478 Base-Backbone interact. energy: -0.217 local terms energy: -109.237731 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -29.098 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: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -316.148196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.148196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.336698 (E_RNA) where: Base-Base interactions energy: -202.685 where: short stacking energy: -116.254 Base-Backbone interact. energy: -0.305 local terms energy: -113.346612 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -29.818 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -304.927815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.927815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.173726 (E_RNA) where: Base-Base interactions energy: -201.363 where: short stacking energy: -112.178 Base-Backbone interact. energy: -0.164 local terms energy: -103.646363 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -29.471 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: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -308.728446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.728446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.042993 (E_RNA) where: Base-Base interactions energy: -193.846 where: short stacking energy: -106.112 Base-Backbone interact. energy: -2.250 local terms energy: -112.946402 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -31.447 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -292.378711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.378711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.839081 (E_RNA) where: Base-Base interactions energy: -192.102 where: short stacking energy: -111.513 Base-Backbone interact. energy: -0.041 local terms energy: -100.696475 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -273.522338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.522338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.729484 (E_RNA) where: Base-Base interactions energy: -175.228 where: short stacking energy: -87.834 Base-Backbone interact. energy: 0.839 local terms energy: -101.340671 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -23.469 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: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -268.834723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.834723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.091931 (E_RNA) where: Base-Base interactions energy: -181.421 where: short stacking energy: -105.304 Base-Backbone interact. energy: -0.503 local terms energy: -87.167672 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -23.465 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -260.862491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.862491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.352233 (E_RNA) where: Base-Base interactions energy: -173.779 where: short stacking energy: -93.901 Base-Backbone interact. energy: -0.292 local terms energy: -87.281176 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -21.591 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -261.896076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.896076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.948193 (E_RNA) where: Base-Base interactions energy: -169.410 where: short stacking energy: -89.627 Base-Backbone interact. energy: -0.397 local terms energy: -92.140917 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -257.992007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.992007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.203546 (E_RNA) where: Base-Base interactions energy: -168.607 where: short stacking energy: -90.496 Base-Backbone interact. energy: -1.149 local terms energy: -88.447660 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -2.393 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -323.684795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.684795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.737219 (E_RNA) where: Base-Base interactions energy: -212.107 where: short stacking energy: -116.609 Base-Backbone interact. energy: -0.862 local terms energy: -110.768583 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -309.064384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.064384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.813326 (E_RNA) where: Base-Base interactions energy: -200.782 where: short stacking energy: -112.708 Base-Backbone interact. energy: -0.002 local terms energy: -109.030108 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -31.731 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: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -311.034725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.034725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.147350 (E_RNA) where: Base-Base interactions energy: -197.092 where: short stacking energy: -109.705 Base-Backbone interact. energy: -0.702 local terms energy: -113.353599 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -297.344848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.344848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.396612 (E_RNA) where: Base-Base interactions energy: -197.112 where: short stacking energy: -109.659 Base-Backbone interact. energy: -0.971 local terms energy: -99.313704 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -285.311849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.311849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.951807 (E_RNA) where: Base-Base interactions energy: -185.748 where: short stacking energy: -99.055 Base-Backbone interact. energy: -0.879 local terms energy: -102.324855 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -284.758104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.758104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.809570 (E_RNA) where: Base-Base interactions energy: -184.770 where: short stacking energy: -102.388 Base-Backbone interact. energy: -0.028 local terms energy: -100.011640 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -275.096768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.096768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.230377 (E_RNA) where: Base-Base interactions energy: -179.764 where: short stacking energy: -96.654 Base-Backbone interact. energy: -1.279 local terms energy: -94.186766 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -26.853 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -256.462661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.462661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.597096 (E_RNA) where: Base-Base interactions energy: -165.371 where: short stacking energy: -81.576 Base-Backbone interact. energy: -0.975 local terms energy: -90.251378 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -265.055994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.055994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.281447 (E_RNA) where: Base-Base interactions energy: -172.268 where: short stacking energy: -86.579 Base-Backbone interact. energy: -0.355 local terms energy: -92.657957 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -267.661374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.661374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.878945 (E_RNA) where: Base-Base interactions energy: -173.610 where: short stacking energy: -95.148 Base-Backbone interact. energy: -0.789 local terms energy: -93.480448 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -323.375157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.375157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.395971 (E_RNA) where: Base-Base interactions energy: -209.410 where: short stacking energy: -117.054 Base-Backbone interact. energy: -0.247 local terms energy: -113.739347 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -29.911 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -312.236119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.236119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.280325 (E_RNA) where: Base-Base interactions energy: -201.126 where: short stacking energy: -113.377 Base-Backbone interact. energy: -1.248 local terms energy: -109.906174 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -314.606380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.606380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.694389 (E_RNA) where: Base-Base interactions energy: -209.386 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.968 local terms energy: -104.340503 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -29.460 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: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -277.762233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.762233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.736251 (E_RNA) where: Base-Base interactions energy: -187.886 where: short stacking energy: -95.055 Base-Backbone interact. energy: -0.973 local terms energy: -91.877236 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -299.447765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.447765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.002627 (E_RNA) where: Base-Base interactions energy: -191.824 where: short stacking energy: -114.648 Base-Backbone interact. energy: -0.673 local terms energy: -107.505765 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -274.190809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.190809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.316063 (E_RNA) where: Base-Base interactions energy: -183.591 where: short stacking energy: -104.087 Base-Backbone interact. energy: -0.576 local terms energy: -90.148801 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -22.965 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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -270.762824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.762824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.118208 (E_RNA) where: Base-Base interactions energy: -179.873 where: short stacking energy: -93.635 Base-Backbone interact. energy: -1.496 local terms energy: -89.749451 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -25.546 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: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -261.502512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.502512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.981346 (E_RNA) where: Base-Base interactions energy: -163.261 where: short stacking energy: -89.237 Base-Backbone interact. energy: -2.290 local terms energy: -96.429956 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -257.476675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.476675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.368387 (E_RNA) where: Base-Base interactions energy: -169.840 where: short stacking energy: -89.310 Base-Backbone interact. energy: -0.513 local terms energy: -88.015392 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -17.224 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: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -256.095876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.095876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.517164 (E_RNA) where: Base-Base interactions energy: -166.895 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.324 local terms energy: -89.298300 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -331.472411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.472411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.619624 (E_RNA) where: Base-Base interactions energy: -222.186 where: short stacking energy: -116.030 Base-Backbone interact. energy: -0.117 local terms energy: -109.316582 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -315.264166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.264166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.336332 (E_RNA) where: Base-Base interactions energy: -199.466 where: short stacking energy: -118.153 Base-Backbone interact. energy: -0.028 local terms energy: -115.842328 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -314.408125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.408125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.465415 (E_RNA) where: Base-Base interactions energy: -202.476 where: short stacking energy: -109.219 Base-Backbone interact. energy: -0.524 local terms energy: -111.466180 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -30.066 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: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -286.304858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.304858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.090660 (E_RNA) where: Base-Base interactions energy: -188.656 where: short stacking energy: -102.743 Base-Backbone interact. energy: -0.975 local terms energy: -99.459390 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -304.482088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.482088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.654968 (E_RNA) where: Base-Base interactions energy: -187.356 where: short stacking energy: -97.941 Base-Backbone interact. energy: -0.565 local terms energy: -116.734575 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -278.509496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.509496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.617029 (E_RNA) where: Base-Base interactions energy: -176.458 where: short stacking energy: -92.138 Base-Backbone interact. energy: -0.943 local terms energy: -101.215587 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -285.920572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.920572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.111977 (E_RNA) where: Base-Base interactions energy: -191.648 where: short stacking energy: -99.349 Base-Backbone interact. energy: -1.543 local terms energy: -92.920965 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -21.054 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: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -259.061489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.061489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.230643 (E_RNA) where: Base-Base interactions energy: -169.881 where: short stacking energy: -80.164 Base-Backbone interact. energy: -0.331 local terms energy: -89.017868 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -18.564 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: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -250.870410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.870410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.888805 (E_RNA) where: Base-Base interactions energy: -160.137 where: short stacking energy: -78.102 Base-Backbone interact. energy: 0.177 local terms energy: -90.929352 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -256.349557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.349557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.670065 (E_RNA) where: Base-Base interactions energy: -168.390 where: short stacking energy: -89.885 Base-Backbone interact. energy: -0.005 local terms energy: -88.274758 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -23.152 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: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -333.931367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.931367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.380530 (E_RNA) where: Base-Base interactions energy: -224.105 where: short stacking energy: -109.712 Base-Backbone interact. energy: 0.715 local terms energy: -110.990163 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -27.383 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: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -309.822786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.822786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.967114 (E_RNA) where: Base-Base interactions energy: -205.494 where: short stacking energy: -116.450 Base-Backbone interact. energy: -1.473 local terms energy: -102.999796 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -306.208349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.208349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.453854 (E_RNA) where: Base-Base interactions energy: -201.081 where: short stacking energy: -110.297 Base-Backbone interact. energy: -0.729 local terms energy: -104.644241 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -29.519 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: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -301.081252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.081252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.207574 (E_RNA) where: Base-Base interactions energy: -194.411 where: short stacking energy: -115.607 Base-Backbone interact. energy: -0.597 local terms energy: -106.199398 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -28.919 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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -269.874383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.874383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.095678 (E_RNA) where: Base-Base interactions energy: -180.921 where: short stacking energy: -95.963 Base-Backbone interact. energy: -0.866 local terms energy: -88.308084 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -22.622 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: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -274.722161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.722161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.906919 (E_RNA) where: Base-Base interactions energy: -179.850 where: short stacking energy: -96.498 Base-Backbone interact. energy: -0.481 local terms energy: -94.576016 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -271.937451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.937451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.966774 (E_RNA) where: Base-Base interactions energy: -180.218 where: short stacking energy: -95.762 Base-Backbone interact. energy: 0.674 local terms energy: -92.422459 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -265.680842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.680842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.733598 (E_RNA) where: Base-Base interactions energy: -173.451 where: short stacking energy: -86.651 Base-Backbone interact. energy: -1.238 local terms energy: -91.044979 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -22.705 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: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -267.116274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.116274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.426011 (E_RNA) where: Base-Base interactions energy: -173.203 where: short stacking energy: -94.501 Base-Backbone interact. energy: -0.873 local terms energy: -93.350507 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -252.168849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.168849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.526203 (E_RNA) where: Base-Base interactions energy: -155.777 where: short stacking energy: -83.467 Base-Backbone interact. energy: -0.423 local terms energy: -96.326476 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -323.352695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.352695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.546364 (E_RNA) where: Base-Base interactions energy: -202.925 where: short stacking energy: -118.369 Base-Backbone interact. energy: -0.731 local terms energy: -119.890204 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -32.784 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: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -322.292794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.292794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.976252 (E_RNA) where: Base-Base interactions energy: -209.562 where: short stacking energy: -106.368 Base-Backbone interact. energy: -2.202 local terms energy: -111.211827 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -30.056 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: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -302.216413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.216413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.444672 (E_RNA) where: Base-Base interactions energy: -186.280 where: short stacking energy: -106.607 Base-Backbone interact. energy: -1.870 local terms energy: -114.294047 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -31.259 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: 242 Temperature: 1.050000 Total energy: -295.006529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.006529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.060212 (E_RNA) where: Base-Base interactions energy: -195.574 where: short stacking energy: -111.977 Base-Backbone interact. energy: -0.453 local terms energy: -99.033455 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -25.183 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: 242 Temperature: 1.100000 Total energy: -281.019634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.019634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.379324 (E_RNA) where: Base-Base interactions energy: -182.316 where: short stacking energy: -97.804 Base-Backbone interact. energy: -0.962 local terms energy: -98.101232 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -283.394359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.394359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.948991 (E_RNA) where: Base-Base interactions energy: -181.303 where: short stacking energy: -98.455 Base-Backbone interact. energy: -0.405 local terms energy: -102.241112 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -271.533388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.533388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.807628 (E_RNA) where: Base-Base interactions energy: -167.014 where: short stacking energy: -95.892 Base-Backbone interact. energy: 0.784 local terms energy: -105.577236 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -26.075 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: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -262.081870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.081870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.129033 (E_RNA) where: Base-Base interactions energy: -177.367 where: short stacking energy: -93.954 Base-Backbone interact. energy: -0.628 local terms energy: -84.134364 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -251.310816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.310816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.689917 (E_RNA) where: Base-Base interactions energy: -163.032 where: short stacking energy: -83.332 Base-Backbone interact. energy: -0.303 local terms energy: -88.354520 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -24.906 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: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -255.937082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.937082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.115086 (E_RNA) where: Base-Base interactions energy: -170.915 where: short stacking energy: -90.163 Base-Backbone interact. energy: -1.092 local terms energy: -84.108055 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -323.368965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.368965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.510475 (E_RNA) where: Base-Base interactions energy: -212.479 where: short stacking energy: -121.985 Base-Backbone interact. energy: -0.619 local terms energy: -110.412131 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -32.444 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: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -317.393767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.393767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.737478 (E_RNA) where: Base-Base interactions energy: -208.901 where: short stacking energy: -113.055 Base-Backbone interact. energy: -3.210 local terms energy: -105.626528 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -302.241572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.241572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.343189 (E_RNA) where: Base-Base interactions energy: -200.021 where: short stacking energy: -105.959 Base-Backbone interact. energy: -0.025 local terms energy: -102.297036 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -296.738434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.738434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.934002 (E_RNA) where: Base-Base interactions energy: -201.887 where: short stacking energy: -117.367 Base-Backbone interact. energy: -0.255 local terms energy: -94.791762 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -26.559 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: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -289.613972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.613972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.801901 (E_RNA) where: Base-Base interactions energy: -176.434 where: short stacking energy: -95.393 Base-Backbone interact. energy: -2.024 local terms energy: -111.343705 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -281.963935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.963935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.308981 (E_RNA) where: Base-Base interactions energy: -176.822 where: short stacking energy: -93.692 Base-Backbone interact. energy: -0.248 local terms energy: -105.238963 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -273.582987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.582987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.582987 (E_RNA) where: Base-Base interactions energy: -178.937 where: short stacking energy: -103.120 Base-Backbone interact. energy: -0.324 local terms energy: -94.322050 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -24.163 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: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -252.626468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.626468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.847962 (E_RNA) where: Base-Base interactions energy: -175.978 where: short stacking energy: -93.652 Base-Backbone interact. energy: -0.142 local terms energy: -76.728178 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -264.054452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.054452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.154093 (E_RNA) where: Base-Base interactions energy: -168.211 where: short stacking energy: -89.690 Base-Backbone interact. energy: -0.694 local terms energy: -95.248493 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -247.146571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.146571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.253786 (E_RNA) where: Base-Base interactions energy: -154.972 where: short stacking energy: -78.933 Base-Backbone interact. energy: 1.149 local terms energy: -93.430090 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -317.087582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.087582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.091497 (E_RNA) where: Base-Base interactions energy: -207.496 where: short stacking energy: -116.139 Base-Backbone interact. energy: -0.371 local terms energy: -109.223814 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -317.117750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.117750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.993700 (E_RNA) where: Base-Base interactions energy: -201.788 where: short stacking energy: -122.133 Base-Backbone interact. energy: -0.003 local terms energy: -116.202161 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -319.707555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.707555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.875943 (E_RNA) where: Base-Base interactions energy: -207.690 where: short stacking energy: -114.478 Base-Backbone interact. energy: -0.595 local terms energy: -111.590174 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -30.998 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: 244 Temperature: 1.050000 Total energy: -288.847845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.847845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.281701 (E_RNA) where: Base-Base interactions energy: -185.680 where: short stacking energy: -102.463 Base-Backbone interact. energy: -0.961 local terms energy: -102.640685 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -295.824352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.824352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.259107 (E_RNA) where: Base-Base interactions energy: -191.455 where: short stacking energy: -108.279 Base-Backbone interact. energy: -0.660 local terms energy: -104.144123 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -277.741374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.741374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.890751 (E_RNA) where: Base-Base interactions energy: -179.692 where: short stacking energy: -94.488 Base-Backbone interact. energy: -0.346 local terms energy: -97.853666 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -268.375067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.375067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.439532 (E_RNA) where: Base-Base interactions energy: -174.372 where: short stacking energy: -93.792 Base-Backbone interact. energy: -0.890 local terms energy: -93.176987 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -20.498 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: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -248.532856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.532856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.823305 (E_RNA) where: Base-Base interactions energy: -159.130 where: short stacking energy: -76.921 Base-Backbone interact. energy: -0.003 local terms energy: -89.689444 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -264.302882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.302882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.761882 (E_RNA) where: Base-Base interactions energy: -174.173 where: short stacking energy: -92.746 Base-Backbone interact. energy: -0.169 local terms energy: -90.419764 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -249.819185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.819185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.206848 (E_RNA) where: Base-Base interactions energy: -159.973 where: short stacking energy: -78.419 Base-Backbone interact. energy: -1.311 local terms energy: -88.922098 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -314.946419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.946419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.003185 (E_RNA) where: Base-Base interactions energy: -203.809 where: short stacking energy: -109.869 Base-Backbone interact. energy: -1.043 local terms energy: -110.151920 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -28.412 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: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -306.204563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.204563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.233231 (E_RNA) where: Base-Base interactions energy: -193.308 where: short stacking energy: -110.960 Base-Backbone interact. energy: -0.091 local terms energy: -112.834253 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -313.278422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.278422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.348446 (E_RNA) where: Base-Base interactions energy: -206.931 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.783 local terms energy: -105.634680 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -294.025864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.025864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.129670 (E_RNA) where: Base-Base interactions energy: -193.506 where: short stacking energy: -107.629 Base-Backbone interact. energy: -0.248 local terms energy: -100.375135 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -24.485 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: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -282.832928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.832928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.860126 (E_RNA) where: Base-Base interactions energy: -177.711 where: short stacking energy: -96.575 Base-Backbone interact. energy: -1.740 local terms energy: -103.410001 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -283.069188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.069188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.144124 (E_RNA) where: Base-Base interactions energy: -189.177 where: short stacking energy: -109.383 Base-Backbone interact. energy: 0.103 local terms energy: -94.069598 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -270.238576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.238576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.306420 (E_RNA) where: Base-Base interactions energy: -178.871 where: short stacking energy: -99.549 Base-Backbone interact. energy: -1.203 local terms energy: -90.232659 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -19.762 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: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -258.126527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.126527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.281405 (E_RNA) where: Base-Base interactions energy: -182.640 where: short stacking energy: -100.973 Base-Backbone interact. energy: -0.577 local terms energy: -75.064154 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -21.034 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -267.271164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.271164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.654005 (E_RNA) where: Base-Base interactions energy: -174.275 where: short stacking energy: -94.591 Base-Backbone interact. energy: -0.305 local terms energy: -93.073670 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -268.079612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.079612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.447672 (E_RNA) where: Base-Base interactions energy: -172.201 where: short stacking energy: -90.622 Base-Backbone interact. energy: -0.514 local terms energy: -95.733107 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -325.092642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.092642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.289862 (E_RNA) where: Base-Base interactions energy: -210.990 where: short stacking energy: -113.703 Base-Backbone interact. energy: -0.963 local terms energy: -113.336119 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -30.873 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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -314.920540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.920540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.156110 (E_RNA) where: Base-Base interactions energy: -205.742 where: short stacking energy: -115.033 Base-Backbone interact. energy: -0.197 local terms energy: -109.216912 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -303.808854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.808854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.870231 (E_RNA) where: Base-Base interactions energy: -201.881 where: short stacking energy: -113.059 Base-Backbone interact. energy: -0.496 local terms energy: -101.493290 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -10.520 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -26.049 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: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -292.027820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.027820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.167694 (E_RNA) where: Base-Base interactions energy: -185.692 where: short stacking energy: -100.559 Base-Backbone interact. energy: -0.950 local terms energy: -105.525455 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -291.513412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.513412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.293015 (E_RNA) where: Base-Base interactions energy: -189.681 where: short stacking energy: -102.300 Base-Backbone interact. energy: -0.163 local terms energy: -102.449240 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -29.052 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: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -278.469115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.469115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.730562 (E_RNA) where: Base-Base interactions energy: -179.839 where: short stacking energy: -96.533 Base-Backbone interact. energy: -0.742 local terms energy: -99.150309 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -281.071257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.071257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.448984 (E_RNA) where: Base-Base interactions energy: -188.254 where: short stacking energy: -103.414 Base-Backbone interact. energy: -0.166 local terms energy: -93.029587 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -28.388 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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -271.306967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.306967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.317823 (E_RNA) where: Base-Base interactions energy: -181.838 where: short stacking energy: -88.077 Base-Backbone interact. energy: -0.787 local terms energy: -88.693341 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -268.710800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.710800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.654195 (E_RNA) where: Base-Base interactions energy: -180.285 where: short stacking energy: -93.902 Base-Backbone interact. energy: -0.043 local terms energy: -90.325742 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -257.573371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.573371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.698911 (E_RNA) where: Base-Base interactions energy: -167.256 where: short stacking energy: -91.792 Base-Backbone interact. energy: -1.969 local terms energy: -89.473641 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -325.400454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.400454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.403244 (E_RNA) where: Base-Base interactions energy: -214.361 where: short stacking energy: -114.378 Base-Backbone interact. energy: -1.067 local terms energy: -109.975835 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -313.342005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.342005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.382972 (E_RNA) where: Base-Base interactions energy: -203.569 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.065 local terms energy: -109.749128 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -308.445590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.445590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.521347 (E_RNA) where: Base-Base interactions energy: -207.280 where: short stacking energy: -114.812 Base-Backbone interact. energy: -0.545 local terms energy: -100.695962 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -31.161 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: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -307.565745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.565745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.737067 (E_RNA) where: Base-Base interactions energy: -200.929 where: short stacking energy: -113.177 Base-Backbone interact. energy: -1.004 local terms energy: -105.804231 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -29.673 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: 247 Temperature: 1.100000 Total energy: -296.125640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.125640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.405161 (E_RNA) where: Base-Base interactions energy: -186.536 where: short stacking energy: -102.372 Base-Backbone interact. energy: -0.005 local terms energy: -109.864290 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -276.319585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.319585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.461695 (E_RNA) where: Base-Base interactions energy: -175.897 where: short stacking energy: -90.140 Base-Backbone interact. energy: -0.002 local terms energy: -100.562415 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -276.469707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.469707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.692036 (E_RNA) where: Base-Base interactions energy: -172.166 where: short stacking energy: -92.285 Base-Backbone interact. energy: -0.016 local terms energy: -104.509471 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -257.955057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.955057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.055943 (E_RNA) where: Base-Base interactions energy: -173.522 where: short stacking energy: -91.985 Base-Backbone interact. energy: -1.374 local terms energy: -83.159927 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -259.615051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.615051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.022574 (E_RNA) where: Base-Base interactions energy: -175.767 where: short stacking energy: -97.957 Base-Backbone interact. energy: -0.585 local terms energy: -83.670168 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -22.985 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: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -247.810456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.810456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.230131 (E_RNA) where: Base-Base interactions energy: -158.929 where: short stacking energy: -85.806 Base-Backbone interact. energy: -0.021 local terms energy: -89.279953 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -21.234 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: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -321.105097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.105097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.420701 (E_RNA) where: Base-Base interactions energy: -205.767 where: short stacking energy: -114.870 Base-Backbone interact. energy: 0.168 local terms energy: -115.821934 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -29.841 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -313.308858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.308858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.169487 (E_RNA) where: Base-Base interactions energy: -210.542 where: short stacking energy: -109.457 Base-Backbone interact. energy: -0.195 local terms energy: -103.432442 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -28.785 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: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -305.053114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.053114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.202836 (E_RNA) where: Base-Base interactions energy: -195.380 where: short stacking energy: -110.413 Base-Backbone interact. energy: -0.584 local terms energy: -109.239233 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -31.005 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: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -306.540452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.540452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.794367 (E_RNA) where: Base-Base interactions energy: -194.589 where: short stacking energy: -110.282 Base-Backbone interact. energy: -0.434 local terms energy: -111.771290 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -301.788184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.788184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.838039 (E_RNA) where: Base-Base interactions energy: -202.058 where: short stacking energy: -106.006 Base-Backbone interact. energy: -0.723 local terms energy: -99.057341 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -291.333743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.333743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.598215 (E_RNA) where: Base-Base interactions energy: -185.609 where: short stacking energy: -102.601 Base-Backbone interact. energy: -1.689 local terms energy: -104.300325 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -25.117 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -266.149361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.149361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.319102 (E_RNA) where: Base-Base interactions energy: -169.151 where: short stacking energy: -85.360 Base-Backbone interact. energy: -0.495 local terms energy: -96.672440 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -22.890 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: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -269.105712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.105712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.227370 (E_RNA) where: Base-Base interactions energy: -173.520 where: short stacking energy: -93.282 Base-Backbone interact. energy: -0.013 local terms energy: -95.694028 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -259.417456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.417456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.741729 (E_RNA) where: Base-Base interactions energy: -168.178 where: short stacking energy: -89.676 Base-Backbone interact. energy: -0.732 local terms energy: -90.830822 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -23.637 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: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -251.262571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.262571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.381412 (E_RNA) where: Base-Base interactions energy: -167.275 where: short stacking energy: -89.068 Base-Backbone interact. energy: -0.080 local terms energy: -84.026713 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -23.220 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -318.646942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.646942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.736613 (E_RNA) where: Base-Base interactions energy: -209.834 where: short stacking energy: -121.959 Base-Backbone interact. energy: -1.172 local terms energy: -107.730583 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -322.789130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.789130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.854739 (E_RNA) where: Base-Base interactions energy: -211.652 where: short stacking energy: -121.541 Base-Backbone interact. energy: -0.039 local terms energy: -111.163116 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -30.566 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -300.516869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.516869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.590747 (E_RNA) where: Base-Base interactions energy: -200.496 where: short stacking energy: -113.991 Base-Backbone interact. energy: -0.026 local terms energy: -100.067993 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -300.601236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.601236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.905995 (E_RNA) where: Base-Base interactions energy: -199.386 where: short stacking energy: -108.527 Base-Backbone interact. energy: -0.586 local terms energy: -101.933841 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -28.700 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: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -303.688156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.688156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.813969 (E_RNA) where: Base-Base interactions energy: -205.159 where: short stacking energy: -109.561 Base-Backbone interact. energy: -0.018 local terms energy: -98.636953 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -32.607 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: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -295.185501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.185501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.310147 (E_RNA) where: Base-Base interactions energy: -187.779 where: short stacking energy: -108.019 Base-Backbone interact. energy: -0.562 local terms energy: -106.969374 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -258.348369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.348369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.755709 (E_RNA) where: Base-Base interactions energy: -161.557 where: short stacking energy: -78.207 Base-Backbone interact. energy: -1.010 local terms energy: -96.188247 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -25.174 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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -269.362299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.362299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.653356 (E_RNA) where: Base-Base interactions energy: -176.355 where: short stacking energy: -90.610 Base-Backbone interact. energy: -0.169 local terms energy: -94.129279 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -272.724766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.724766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.772051 (E_RNA) where: Base-Base interactions energy: -175.576 where: short stacking energy: -103.199 Base-Backbone interact. energy: -0.875 local terms energy: -96.320884 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -243.046156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.046156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.215336 (E_RNA) where: Base-Base interactions energy: -166.404 where: short stacking energy: -89.375 Base-Backbone interact. energy: -0.869 local terms energy: -75.942754 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -321.753766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.753766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.054425 (E_RNA) where: Base-Base interactions energy: -208.454 where: short stacking energy: -116.510 Base-Backbone interact. energy: 0.645 local terms energy: -114.244902 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -33.292 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: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -310.349998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.349998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.411791 (E_RNA) where: Base-Base interactions energy: -201.736 where: short stacking energy: -112.109 Base-Backbone interact. energy: -0.999 local terms energy: -107.676145 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -317.944809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.944809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.963724 (E_RNA) where: Base-Base interactions energy: -205.821 where: short stacking energy: -113.738 Base-Backbone interact. energy: -0.790 local terms energy: -111.352973 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -291.069006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.069006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.507112 (E_RNA) where: Base-Base interactions energy: -193.384 where: short stacking energy: -114.739 Base-Backbone interact. energy: -0.190 local terms energy: -101.933193 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -313.126101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.126101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.139911 (E_RNA) where: Base-Base interactions energy: -212.131 where: short stacking energy: -118.811 Base-Backbone interact. energy: -0.413 local terms energy: -100.595899 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -32.654 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: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -289.685435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.685435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.695396 (E_RNA) where: Base-Base interactions energy: -190.617 where: short stacking energy: -97.942 Base-Backbone interact. energy: -0.868 local terms energy: -98.210352 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -283.469438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.469438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.058867 (E_RNA) where: Base-Base interactions energy: -182.441 where: short stacking energy: -101.300 Base-Backbone interact. energy: -0.001 local terms energy: -101.617486 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -269.079731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.079731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.100524 (E_RNA) where: Base-Base interactions energy: -169.025 where: short stacking energy: -87.002 Base-Backbone interact. energy: -0.703 local terms energy: -99.372340 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -24.326 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: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -246.917704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.917704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.379400 (E_RNA) where: Base-Base interactions energy: -157.719 where: short stacking energy: -82.162 Base-Backbone interact. energy: -0.899 local terms energy: -88.761851 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -18.378 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -252.973903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.973903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.357563 (E_RNA) where: Base-Base interactions energy: -165.522 where: short stacking energy: -83.188 Base-Backbone interact. energy: -0.307 local terms energy: -87.527872 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -323.086687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.086687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.219046 (E_RNA) where: Base-Base interactions energy: -212.175 where: short stacking energy: -119.586 Base-Backbone interact. energy: -0.826 local terms energy: -110.218844 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -30.352 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -319.193334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.193334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.315970 (E_RNA) where: Base-Base interactions energy: -210.214 where: short stacking energy: -118.146 Base-Backbone interact. energy: -0.003 local terms energy: -109.099025 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -31.462 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: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -308.012991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.012991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.068331 (E_RNA) where: Base-Base interactions energy: -196.828 where: short stacking energy: -107.725 Base-Backbone interact. energy: -0.586 local terms energy: -110.654180 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -301.083728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.083728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.717041 (E_RNA) where: Base-Base interactions energy: -194.046 where: short stacking energy: -112.971 Base-Backbone interact. energy: -0.596 local terms energy: -108.075350 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -30.712 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: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -280.191914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.191914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.569155 (E_RNA) where: Base-Base interactions energy: -188.916 where: short stacking energy: -101.101 Base-Backbone interact. energy: -0.380 local terms energy: -91.273361 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -25.462 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: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -290.021220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.021220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.429106 (E_RNA) where: Base-Base interactions energy: -191.236 where: short stacking energy: -107.769 Base-Backbone interact. energy: 0.176 local terms energy: -99.368700 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -26.728 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: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -277.339354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.339354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.634544 (E_RNA) where: Base-Base interactions energy: -187.012 where: short stacking energy: -102.993 Base-Backbone interact. energy: -0.283 local terms energy: -92.339101 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -26.197 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -279.063124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.063124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.567931 (E_RNA) where: Base-Base interactions energy: -177.484 where: short stacking energy: -100.006 Base-Backbone interact. energy: -0.045 local terms energy: -102.039178 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -26.552 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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -279.246553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.246553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.384418 (E_RNA) where: Base-Base interactions energy: -182.411 where: short stacking energy: -99.295 Base-Backbone interact. energy: -0.776 local terms energy: -96.197941 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -217.413225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.413225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.450804 (E_RNA) where: Base-Base interactions energy: -144.672 where: short stacking energy: -67.718 Base-Backbone interact. energy: 0.403 local terms energy: -76.182124 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -326.225800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.225800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.265661 (E_RNA) where: Base-Base interactions energy: -209.515 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.000 local terms energy: -116.749932 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -319.015499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.015499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.098436 (E_RNA) where: Base-Base interactions energy: -210.026 where: short stacking energy: -116.461 Base-Backbone interact. energy: -1.242 local terms energy: -107.830285 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -320.730476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.730476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.784841 (E_RNA) where: Base-Base interactions energy: -208.804 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.001 local terms energy: -111.979613 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -301.772072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.772072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.945466 (E_RNA) where: Base-Base interactions energy: -192.805 where: short stacking energy: -104.553 Base-Backbone interact. energy: -0.529 local terms energy: -108.611236 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -33.094 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: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -289.886600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.886600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.290238 (E_RNA) where: Base-Base interactions energy: -185.554 where: short stacking energy: -105.621 Base-Backbone interact. energy: -0.632 local terms energy: -104.104394 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -27.795 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: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -279.594609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.594609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.842984 (E_RNA) where: Base-Base interactions energy: -178.759 where: short stacking energy: -98.742 Base-Backbone interact. energy: -1.218 local terms energy: -99.866596 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -25.613 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: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -269.005669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.005669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.158837 (E_RNA) where: Base-Base interactions energy: -175.107 where: short stacking energy: -90.902 Base-Backbone interact. energy: -1.531 local terms energy: -92.520303 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -266.127891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.127891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.634561 (E_RNA) where: Base-Base interactions energy: -173.193 where: short stacking energy: -95.948 Base-Backbone interact. energy: -0.000 local terms energy: -93.441223 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -268.751442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.751442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.817771 (E_RNA) where: Base-Base interactions energy: -172.329 where: short stacking energy: -93.259 Base-Backbone interact. energy: -0.943 local terms energy: -95.545746 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -219.367985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.367985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.970372 (E_RNA) where: Base-Base interactions energy: -143.045 where: short stacking energy: -80.146 Base-Backbone interact. energy: -1.087 local terms energy: -75.838747 where: bonds (distance) C4'-P energy: -10.291 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -13.259 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: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -320.084648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.084648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.193996 (E_RNA) where: Base-Base interactions energy: -209.607 where: short stacking energy: -110.497 Base-Backbone interact. energy: -0.337 local terms energy: -111.250383 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -32.914 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: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -319.832426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.832426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.259075 (E_RNA) where: Base-Base interactions energy: -210.205 where: short stacking energy: -113.912 Base-Backbone interact. energy: -0.272 local terms energy: -109.782102 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -311.470514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.470514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.850630 (E_RNA) where: Base-Base interactions energy: -190.326 where: short stacking energy: -102.404 Base-Backbone interact. energy: -2.063 local terms energy: -120.461776 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -300.965048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.965048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.187848 (E_RNA) where: Base-Base interactions energy: -193.515 where: short stacking energy: -106.308 Base-Backbone interact. energy: -1.219 local terms energy: -106.453435 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -24.594 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: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -290.655766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.655766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.764291 (E_RNA) where: Base-Base interactions energy: -193.906 where: short stacking energy: -109.120 Base-Backbone interact. energy: -0.400 local terms energy: -96.458269 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -28.745 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: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -282.391633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.391633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.549829 (E_RNA) where: Base-Base interactions energy: -180.585 where: short stacking energy: -91.116 Base-Backbone interact. energy: -0.651 local terms energy: -101.313768 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -28.938 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: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -267.681003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.681003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.264422 (E_RNA) where: Base-Base interactions energy: -173.103 where: short stacking energy: -96.935 Base-Backbone interact. energy: -0.743 local terms energy: -94.418284 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -269.834712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.834712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.883428 (E_RNA) where: Base-Base interactions energy: -179.307 where: short stacking energy: -85.815 Base-Backbone interact. energy: -0.838 local terms energy: -89.739010 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -21.918 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -260.942660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.942660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.286930 (E_RNA) where: Base-Base interactions energy: -172.886 where: short stacking energy: -95.924 Base-Backbone interact. energy: -0.036 local terms energy: -88.365118 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -25.231 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: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -264.960028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.960028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.139373 (E_RNA) where: Base-Base interactions energy: -184.606 where: short stacking energy: -104.947 Base-Backbone interact. energy: -0.033 local terms energy: -80.499944 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -23.924 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: 254 Temperature: 0.900000 Total energy: -322.561493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.561493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.573778 (E_RNA) where: Base-Base interactions energy: -210.571 where: short stacking energy: -115.553 Base-Backbone interact. energy: -0.538 local terms energy: -111.464651 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -316.799957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.799957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.973610 (E_RNA) where: Base-Base interactions energy: -202.403 where: short stacking energy: -110.736 Base-Backbone interact. energy: -0.579 local terms energy: -113.991537 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -32.439 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: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -322.486527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.486527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.517100 (E_RNA) where: Base-Base interactions energy: -212.019 where: short stacking energy: -113.504 Base-Backbone interact. energy: -0.656 local terms energy: -109.842058 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -26.109 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: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -292.202652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.202652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.677014 (E_RNA) where: Base-Base interactions energy: -188.050 where: short stacking energy: -100.017 Base-Backbone interact. energy: -0.421 local terms energy: -104.205714 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -295.887152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.887152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.950317 (E_RNA) where: Base-Base interactions energy: -190.080 where: short stacking energy: -107.554 Base-Backbone interact. energy: -1.234 local terms energy: -104.636057 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -29.174 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: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -279.226365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.226365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.600792 (E_RNA) where: Base-Base interactions energy: -181.391 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.656 local terms energy: -97.554020 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -25.494 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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -250.981977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.981977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.522090 (E_RNA) where: Base-Base interactions energy: -163.732 where: short stacking energy: -94.949 Base-Backbone interact. energy: -0.238 local terms energy: -87.552372 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -263.056791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.056791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.274552 (E_RNA) where: Base-Base interactions energy: -171.371 where: short stacking energy: -91.633 Base-Backbone interact. energy: 2.027 local terms energy: -93.931297 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -19.595 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -261.067751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.506288 (E_RNA) where: Base-Base interactions energy: -165.814 where: short stacking energy: -88.641 Base-Backbone interact. energy: -0.209 local terms energy: -95.482940 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -260.517314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.517314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.660845 (E_RNA) where: Base-Base interactions energy: -169.667 where: short stacking energy: -87.297 Base-Backbone interact. energy: -1.106 local terms energy: -89.887347 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -321.695522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.695522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.761825 (E_RNA) where: Base-Base interactions energy: -212.825 where: short stacking energy: -123.474 Base-Backbone interact. energy: -0.323 local terms energy: -108.613510 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -28.853 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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -314.444452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.444452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.451516 (E_RNA) where: Base-Base interactions energy: -212.886 where: short stacking energy: -112.050 Base-Backbone interact. energy: -0.031 local terms energy: -101.534519 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -305.022635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.022635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.509010 (E_RNA) where: Base-Base interactions energy: -196.764 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.173 local terms energy: -108.572419 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -296.670333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.670333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.727808 (E_RNA) where: Base-Base interactions energy: -197.317 where: short stacking energy: -109.017 Base-Backbone interact. energy: -1.008 local terms energy: -98.403187 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -276.012584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.012584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.105242 (E_RNA) where: Base-Base interactions energy: -177.741 where: short stacking energy: -100.474 Base-Backbone interact. energy: -0.071 local terms energy: -98.293765 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -26.171 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -279.461378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.461378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.615373 (E_RNA) where: Base-Base interactions energy: -188.736 where: short stacking energy: -100.983 Base-Backbone interact. energy: 0.385 local terms energy: -91.263713 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -260.317855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.317855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.419301 (E_RNA) where: Base-Base interactions energy: -174.485 where: short stacking energy: -85.589 Base-Backbone interact. energy: -0.004 local terms energy: -85.929547 where: bonds (distance) C4'-P energy: -9.082 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -258.204642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.204642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.721784 (E_RNA) where: Base-Base interactions energy: -166.288 where: short stacking energy: -89.456 Base-Backbone interact. energy: -0.142 local terms energy: -93.291107 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -257.862504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.862504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.653371 (E_RNA) where: Base-Base interactions energy: -167.352 where: short stacking energy: -86.285 Base-Backbone interact. energy: -0.784 local terms energy: -90.517031 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -24.014 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: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -251.209237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.209237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.495889 (E_RNA) where: Base-Base interactions energy: -167.570 where: short stacking energy: -85.036 Base-Backbone interact. energy: -0.538 local terms energy: -83.387252 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -21.092 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: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -334.015608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.015608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.015608 (E_RNA) where: Base-Base interactions energy: -218.034 where: short stacking energy: -124.987 Base-Backbone interact. energy: -0.023 local terms energy: -115.958783 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -315.762866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.762866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.974195 (E_RNA) where: Base-Base interactions energy: -213.823 where: short stacking energy: -118.773 Base-Backbone interact. energy: -0.872 local terms energy: -101.278951 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -25.580 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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -313.221927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.221927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.362486 (E_RNA) where: Base-Base interactions energy: -203.365 where: short stacking energy: -121.027 Base-Backbone interact. energy: 0.068 local terms energy: -110.065224 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -304.643752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.643752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.974879 (E_RNA) where: Base-Base interactions energy: -194.152 where: short stacking energy: -111.672 Base-Backbone interact. energy: -0.499 local terms energy: -110.323823 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -287.295376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.295376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.379272 (E_RNA) where: Base-Base interactions energy: -195.192 where: short stacking energy: -108.035 Base-Backbone interact. energy: -1.195 local terms energy: -90.991825 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -282.702766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.702766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.909637 (E_RNA) where: Base-Base interactions energy: -184.614 where: short stacking energy: -95.871 Base-Backbone interact. energy: -1.185 local terms energy: -97.110559 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -26.450 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: 256 Temperature: 1.200000 Total energy: -280.609461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.609461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.787176 (E_RNA) where: Base-Base interactions energy: -193.863 where: short stacking energy: -103.387 Base-Backbone interact. energy: -1.270 local terms energy: -85.654069 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -271.308552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.308552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.657940 (E_RNA) where: Base-Base interactions energy: -161.449 where: short stacking energy: -88.818 Base-Backbone interact. energy: -0.104 local terms energy: -110.105536 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -264.510379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.510379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.771701 (E_RNA) where: Base-Base interactions energy: -172.644 where: short stacking energy: -90.074 Base-Backbone interact. energy: -0.342 local terms energy: -91.786381 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -230.401331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.401331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.137940 (E_RNA) where: Base-Base interactions energy: -154.613 where: short stacking energy: -87.076 Base-Backbone interact. energy: 1.158 local terms energy: -78.682546 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -316.545759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.545759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.964410 (E_RNA) where: Base-Base interactions energy: -197.902 where: short stacking energy: -111.418 Base-Backbone interact. energy: -0.761 local terms energy: -118.301267 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -318.066680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.066680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.249783 (E_RNA) where: Base-Base interactions energy: -207.838 where: short stacking energy: -110.581 Base-Backbone interact. energy: -0.033 local terms energy: -110.379098 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -24.976 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: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -302.723543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.723543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.851786 (E_RNA) where: Base-Base interactions energy: -196.217 where: short stacking energy: -106.742 Base-Backbone interact. energy: -0.471 local terms energy: -106.163344 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -30.676 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: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -300.374707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.374707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.400122 (E_RNA) where: Base-Base interactions energy: -191.991 where: short stacking energy: -99.215 Base-Backbone interact. energy: -1.351 local terms energy: -107.058725 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -285.660626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.660626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.721368 (E_RNA) where: Base-Base interactions energy: -181.142 where: short stacking energy: -100.587 Base-Backbone interact. energy: -1.957 local terms energy: -102.622936 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -23.828 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: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -284.192975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.192975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.541145 (E_RNA) where: Base-Base interactions energy: -187.650 where: short stacking energy: -108.016 Base-Backbone interact. energy: -0.018 local terms energy: -96.873386 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -27.303 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: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -286.379875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.379875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.482406 (E_RNA) where: Base-Base interactions energy: -187.135 where: short stacking energy: -98.657 Base-Backbone interact. energy: -2.671 local terms energy: -96.677263 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -271.800725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.800725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.935800 (E_RNA) where: Base-Base interactions energy: -167.063 where: short stacking energy: -91.831 Base-Backbone interact. energy: -0.637 local terms energy: -104.235889 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -263.523554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.523554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.662114 (E_RNA) where: Base-Base interactions energy: -167.198 where: short stacking energy: -92.340 Base-Backbone interact. energy: -0.130 local terms energy: -96.333756 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -20.920 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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -243.130500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.130500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.483583 (E_RNA) where: Base-Base interactions energy: -155.707 where: short stacking energy: -76.124 Base-Backbone interact. energy: -0.406 local terms energy: -87.370060 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -23.796 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: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -321.794295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.794295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.844928 (E_RNA) where: Base-Base interactions energy: -211.451 where: short stacking energy: -123.415 Base-Backbone interact. energy: -0.936 local terms energy: -109.457797 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -29.067 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: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -317.857305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.857305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.008826 (E_RNA) where: Base-Base interactions energy: -208.355 where: short stacking energy: -121.909 Base-Backbone interact. energy: -0.606 local terms energy: -109.047743 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -304.049053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.049053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.240119 (E_RNA) where: Base-Base interactions energy: -190.236 where: short stacking energy: -105.255 Base-Backbone interact. energy: -0.067 local terms energy: -113.937104 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -28.272 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -293.686130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.686130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.771886 (E_RNA) where: Base-Base interactions energy: -186.227 where: short stacking energy: -97.107 Base-Backbone interact. energy: -0.681 local terms energy: -106.863212 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -286.477270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.477270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.676495 (E_RNA) where: Base-Base interactions energy: -191.429 where: short stacking energy: -99.237 Base-Backbone interact. energy: -0.255 local terms energy: -94.993268 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -23.363 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: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -274.494095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.494095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.816486 (E_RNA) where: Base-Base interactions energy: -182.862 where: short stacking energy: -97.410 Base-Backbone interact. energy: -0.628 local terms energy: -91.326538 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -26.711 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: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -270.712032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.712032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.756729 (E_RNA) where: Base-Base interactions energy: -173.448 where: short stacking energy: -95.869 Base-Backbone interact. energy: 0.545 local terms energy: -97.853250 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -278.210004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.210004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.290298 (E_RNA) where: Base-Base interactions energy: -188.145 where: short stacking energy: -102.504 Base-Backbone interact. energy: -0.031 local terms energy: -90.114352 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -28.367 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: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -263.486134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.486134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.568514 (E_RNA) where: Base-Base interactions energy: -168.745 where: short stacking energy: -89.740 Base-Backbone interact. energy: -0.129 local terms energy: -94.694792 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -254.891624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.891624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.004977 (E_RNA) where: Base-Base interactions energy: -176.443 where: short stacking energy: -94.878 Base-Backbone interact. energy: -0.082 local terms energy: -78.479880 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -23.913 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: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -327.813336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.813336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.985324 (E_RNA) where: Base-Base interactions energy: -209.920 where: short stacking energy: -120.312 Base-Backbone interact. energy: -0.339 local terms energy: -117.726373 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -316.140385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.140385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.576118 (E_RNA) where: Base-Base interactions energy: -200.874 where: short stacking energy: -121.376 Base-Backbone interact. energy: -0.663 local terms energy: -115.039812 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -30.534 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: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -316.860504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.860504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.158418 (E_RNA) where: Base-Base interactions energy: -202.114 where: short stacking energy: -114.952 Base-Backbone interact. energy: -0.511 local terms energy: -114.533240 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -310.589792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.589792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.622665 (E_RNA) where: Base-Base interactions energy: -207.764 where: short stacking energy: -124.807 Base-Backbone interact. energy: -0.424 local terms energy: -102.434657 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -291.364508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.364508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.464085 (E_RNA) where: Base-Base interactions energy: -186.821 where: short stacking energy: -107.158 Base-Backbone interact. energy: 0.036 local terms energy: -104.678861 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -285.539117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.539117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.998237 (E_RNA) where: Base-Base interactions energy: -188.263 where: short stacking energy: -101.100 Base-Backbone interact. energy: -1.804 local terms energy: -99.931564 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -282.274225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.274225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.680494 (E_RNA) where: Base-Base interactions energy: -180.096 where: short stacking energy: -106.007 Base-Backbone interact. energy: -0.413 local terms energy: -102.171277 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -251.405478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.405478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.447759 (E_RNA) where: Base-Base interactions energy: -160.865 where: short stacking energy: -83.127 Base-Backbone interact. energy: -1.914 local terms energy: -88.668102 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -21.585 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: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -263.431698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.431698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.508164 (E_RNA) where: Base-Base interactions energy: -172.713 where: short stacking energy: -91.448 Base-Backbone interact. energy: -0.655 local terms energy: -90.139969 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -244.537807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.537807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.094118 (E_RNA) where: Base-Base interactions energy: -155.448 where: short stacking energy: -85.842 Base-Backbone interact. energy: -0.113 local terms energy: -90.532966 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -24.593 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: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -312.964946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.964946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.222550 (E_RNA) where: Base-Base interactions energy: -197.799 where: short stacking energy: -116.762 Base-Backbone interact. energy: -1.219 local terms energy: -114.203683 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -311.355459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.355459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.507175 (E_RNA) where: Base-Base interactions energy: -202.897 where: short stacking energy: -118.885 Base-Backbone interact. energy: -0.002 local terms energy: -108.607520 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -26.381 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: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -303.678504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.678504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.762163 (E_RNA) where: Base-Base interactions energy: -195.953 where: short stacking energy: -111.936 Base-Backbone interact. energy: 0.445 local terms energy: -108.254269 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -303.002119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.002119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.100903 (E_RNA) where: Base-Base interactions energy: -204.560 where: short stacking energy: -112.660 Base-Backbone interact. energy: -1.615 local terms energy: -96.925776 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -28.620 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: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -299.889481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.889481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.264450 (E_RNA) where: Base-Base interactions energy: -198.322 where: short stacking energy: -101.060 Base-Backbone interact. energy: -0.598 local terms energy: -102.345253 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -26.602 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: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -289.860773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.860773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.464811 (E_RNA) where: Base-Base interactions energy: -184.988 where: short stacking energy: -99.579 Base-Backbone interact. energy: -0.420 local terms energy: -105.056345 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -24.988 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: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -278.048024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.048024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.105329 (E_RNA) where: Base-Base interactions energy: -182.197 where: short stacking energy: -99.832 Base-Backbone interact. energy: -0.002 local terms energy: -95.906046 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -268.070802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.070802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.385300 (E_RNA) where: Base-Base interactions energy: -179.619 where: short stacking energy: -101.174 Base-Backbone interact. energy: 2.436 local terms energy: -91.202340 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -255.689612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.689612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.257875 (E_RNA) where: Base-Base interactions energy: -166.642 where: short stacking energy: -80.832 Base-Backbone interact. energy: -0.765 local terms energy: -88.850399 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -234.916799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.916799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.288742 (E_RNA) where: Base-Base interactions energy: -153.622 where: short stacking energy: -76.854 Base-Backbone interact. energy: 1.442 local terms energy: -83.109391 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -20.007 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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -309.527552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.527552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.618984 (E_RNA) where: Base-Base interactions energy: -207.632 where: short stacking energy: -107.743 Base-Backbone interact. energy: -1.827 local terms energy: -100.160374 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -313.713685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.713685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.008570 (E_RNA) where: Base-Base interactions energy: -206.661 where: short stacking energy: -116.230 Base-Backbone interact. energy: -0.160 local terms energy: -107.188153 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -32.156 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -294.511651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.511651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.563956 (E_RNA) where: Base-Base interactions energy: -191.893 where: short stacking energy: -109.682 Base-Backbone interact. energy: -0.348 local terms energy: -104.323046 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -294.209830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.209830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.494254 (E_RNA) where: Base-Base interactions energy: -189.433 where: short stacking energy: -102.947 Base-Backbone interact. energy: 0.202 local terms energy: -107.263228 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -296.100656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.100656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.367564 (E_RNA) where: Base-Base interactions energy: -195.106 where: short stacking energy: -110.537 Base-Backbone interact. energy: -0.757 local terms energy: -100.505031 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -29.157 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -287.641740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.641740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.734871 (E_RNA) where: Base-Base interactions energy: -192.101 where: short stacking energy: -111.686 Base-Backbone interact. energy: 1.561 local terms energy: -97.194888 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -25.069 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -282.679560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.679560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.487775 (E_RNA) where: Base-Base interactions energy: -186.839 where: short stacking energy: -98.599 Base-Backbone interact. energy: -1.366 local terms energy: -96.282088 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -275.583665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.583665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.770764 (E_RNA) where: Base-Base interactions energy: -170.871 where: short stacking energy: -86.744 Base-Backbone interact. energy: -0.935 local terms energy: -103.964786 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -260.403045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.403045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.956746 (E_RNA) where: Base-Base interactions energy: -167.480 where: short stacking energy: -98.329 Base-Backbone interact. energy: -0.514 local terms energy: -92.962893 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -23.693 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: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -261.825892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.825892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.219663 (E_RNA) where: Base-Base interactions energy: -175.696 where: short stacking energy: -92.545 Base-Backbone interact. energy: -0.044 local terms energy: -86.479570 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -324.017487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.017487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.356026 (E_RNA) where: Base-Base interactions energy: -206.130 where: short stacking energy: -115.518 Base-Backbone interact. energy: -0.154 local terms energy: -118.071506 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -310.661160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.661160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.677299 (E_RNA) where: Base-Base interactions energy: -200.032 where: short stacking energy: -115.502 Base-Backbone interact. energy: -0.699 local terms energy: -109.945985 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -29.215 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: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -300.424824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.424824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.771306 (E_RNA) where: Base-Base interactions energy: -195.301 where: short stacking energy: -107.128 Base-Backbone interact. energy: -0.086 local terms energy: -105.384684 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -25.143 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -301.984756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.984756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.993157 (E_RNA) where: Base-Base interactions energy: -194.638 where: short stacking energy: -111.929 Base-Backbone interact. energy: -0.848 local terms energy: -106.507466 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -29.596 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: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -290.434145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.434145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.638038 (E_RNA) where: Base-Base interactions energy: -182.518 where: short stacking energy: -103.649 Base-Backbone interact. energy: 1.457 local terms energy: -109.577178 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -287.282772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.282772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.417548 (E_RNA) where: Base-Base interactions energy: -189.685 where: short stacking energy: -108.392 Base-Backbone interact. energy: -0.575 local terms energy: -97.157960 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -278.108076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.108076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.414242 (E_RNA) where: Base-Base interactions energy: -172.859 where: short stacking energy: -101.294 Base-Backbone interact. energy: -0.502 local terms energy: -105.053912 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -30.050 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: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -264.155288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.155288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.196183 (E_RNA) where: Base-Base interactions energy: -175.861 where: short stacking energy: -94.145 Base-Backbone interact. energy: -0.833 local terms energy: -87.502592 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -26.470 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: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -253.045473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.045473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.241654 (E_RNA) where: Base-Base interactions energy: -169.518 where: short stacking energy: -83.857 Base-Backbone interact. energy: -1.543 local terms energy: -82.180562 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -24.637 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -247.549848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.549848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.846421 (E_RNA) where: Base-Base interactions energy: -166.970 where: short stacking energy: -89.359 Base-Backbone interact. energy: 0.081 local terms energy: -80.957666 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -323.000506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.000506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.616494 (E_RNA) where: Base-Base interactions energy: -205.507 where: short stacking energy: -115.380 Base-Backbone interact. energy: -0.725 local terms energy: -117.384869 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -307.920627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.920627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.010623 (E_RNA) where: Base-Base interactions energy: -200.217 where: short stacking energy: -113.878 Base-Backbone interact. energy: -0.092 local terms energy: -107.701644 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -306.841981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.841981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.945712 (E_RNA) where: Base-Base interactions energy: -200.854 where: short stacking energy: -109.081 Base-Backbone interact. energy: -0.827 local terms energy: -105.265088 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -31.113 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: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -296.017499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.017499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.144291 (E_RNA) where: Base-Base interactions energy: -195.438 where: short stacking energy: -109.329 Base-Backbone interact. energy: -0.378 local terms energy: -100.328105 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -24.225 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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -276.876210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.876210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.638967 (E_RNA) where: Base-Base interactions energy: -184.219 where: short stacking energy: -98.047 Base-Backbone interact. energy: -0.013 local terms energy: -93.406939 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -24.161 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: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -283.290573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.290573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.710039 (E_RNA) where: Base-Base interactions energy: -186.201 where: short stacking energy: -99.413 Base-Backbone interact. energy: -0.152 local terms energy: -97.357089 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -264.762691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.762691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.952313 (E_RNA) where: Base-Base interactions energy: -172.865 where: short stacking energy: -93.265 Base-Backbone interact. energy: -0.047 local terms energy: -92.039577 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -24.594 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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -271.133803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.133803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.206224 (E_RNA) where: Base-Base interactions energy: -181.390 where: short stacking energy: -94.510 Base-Backbone interact. energy: -0.537 local terms energy: -89.279961 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -258.811373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.811373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.992758 (E_RNA) where: Base-Base interactions energy: -163.081 where: short stacking energy: -86.873 Base-Backbone interact. energy: -0.882 local terms energy: -95.029974 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -20.833 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: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -251.800722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.800722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.226297 (E_RNA) where: Base-Base interactions energy: -167.515 where: short stacking energy: -85.981 Base-Backbone interact. energy: -0.291 local terms energy: -84.420056 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -27.299 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: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -321.054529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.054529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.203789 (E_RNA) where: Base-Base interactions energy: -206.299 where: short stacking energy: -113.984 Base-Backbone interact. energy: -0.130 local terms energy: -114.775342 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -312.631212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.631212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.652852 (E_RNA) where: Base-Base interactions energy: -201.895 where: short stacking energy: -111.359 Base-Backbone interact. energy: -0.027 local terms energy: -110.730896 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -24.748 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: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -300.619630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.619630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.790658 (E_RNA) where: Base-Base interactions energy: -197.103 where: short stacking energy: -112.685 Base-Backbone interact. energy: -0.603 local terms energy: -103.084890 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -29.496 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: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -293.620119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.620119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.703606 (E_RNA) where: Base-Base interactions energy: -196.566 where: short stacking energy: -107.775 Base-Backbone interact. energy: -0.400 local terms energy: -96.737332 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -304.234270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.234270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.280823 (E_RNA) where: Base-Base interactions energy: -194.067 where: short stacking energy: -109.215 Base-Backbone interact. energy: -0.096 local terms energy: -110.117676 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -295.114770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.114770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.430319 (E_RNA) where: Base-Base interactions energy: -194.418 where: short stacking energy: -109.167 Base-Backbone interact. energy: -1.126 local terms energy: -99.885699 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -28.415 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: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -270.479241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.479241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.628276 (E_RNA) where: Base-Base interactions energy: -178.918 where: short stacking energy: -89.993 Base-Backbone interact. energy: -0.634 local terms energy: -91.076447 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -22.001 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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -278.861098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.861098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.537512 (E_RNA) where: Base-Base interactions energy: -180.894 where: short stacking energy: -97.742 Base-Backbone interact. energy: -0.200 local terms energy: -99.442792 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -261.887762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.887762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.989774 (E_RNA) where: Base-Base interactions energy: -175.692 where: short stacking energy: -91.006 Base-Backbone interact. energy: -0.261 local terms energy: -86.037007 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -257.904930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.904930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.897434 (E_RNA) where: Base-Base interactions energy: -174.822 where: short stacking energy: -97.465 Base-Backbone interact. energy: -0.433 local terms energy: -86.641678 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -316.257871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.257871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.338128 (E_RNA) where: Base-Base interactions energy: -203.421 where: short stacking energy: -118.075 Base-Backbone interact. energy: -0.586 local terms energy: -112.330698 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -31.725 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: 265 Temperature: 0.950000 Total energy: -306.424063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.424063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.438583 (E_RNA) where: Base-Base interactions energy: -196.205 where: short stacking energy: -109.551 Base-Backbone interact. energy: -0.101 local terms energy: -110.132644 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -28.869 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -300.771679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.771679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.825044 (E_RNA) where: Base-Base interactions energy: -195.889 where: short stacking energy: -106.774 Base-Backbone interact. energy: 0.059 local terms energy: -104.995079 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -310.327383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.327383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.869611 (E_RNA) where: Base-Base interactions energy: -205.518 where: short stacking energy: -109.498 Base-Backbone interact. energy: -0.026 local terms energy: -105.326183 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -25.884 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: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -286.479921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.479921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.653112 (E_RNA) where: Base-Base interactions energy: -187.489 where: short stacking energy: -106.830 Base-Backbone interact. energy: -0.006 local terms energy: -99.158458 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -275.770366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.770366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.277738 (E_RNA) where: Base-Base interactions energy: -178.966 where: short stacking energy: -100.077 Base-Backbone interact. energy: -1.965 local terms energy: -95.346520 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -273.195713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.195713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.635986 (E_RNA) where: Base-Base interactions energy: -172.268 where: short stacking energy: -93.199 Base-Backbone interact. energy: -0.996 local terms energy: -100.372220 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -23.541 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: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -263.664001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.664001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.256145 (E_RNA) where: Base-Base interactions energy: -169.455 where: short stacking energy: -90.559 Base-Backbone interact. energy: -0.508 local terms energy: -97.293178 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -255.920647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.920647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.267693 (E_RNA) where: Base-Base interactions energy: -173.523 where: short stacking energy: -96.623 Base-Backbone interact. energy: -0.692 local terms energy: -82.052536 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -1.056 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -249.010717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.010717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.245144 (E_RNA) where: Base-Base interactions energy: -165.875 where: short stacking energy: -82.316 Base-Backbone interact. energy: -1.499 local terms energy: -81.871671 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -17.073 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: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -318.665824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.665824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.773372 (E_RNA) where: Base-Base interactions energy: -208.754 where: short stacking energy: -112.949 Base-Backbone interact. energy: 0.668 local terms energy: -110.687869 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -313.145627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.145627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.165257 (E_RNA) where: Base-Base interactions energy: -200.729 where: short stacking energy: -113.518 Base-Backbone interact. energy: -0.745 local terms energy: -111.691128 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -311.383180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.383180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.451407 (E_RNA) where: Base-Base interactions energy: -196.589 where: short stacking energy: -103.595 Base-Backbone interact. energy: -0.842 local terms energy: -114.020262 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -311.329466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.329466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.333716 (E_RNA) where: Base-Base interactions energy: -205.844 where: short stacking energy: -112.903 Base-Backbone interact. energy: -0.822 local terms energy: -104.667466 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -287.535304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.535304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.823790 (E_RNA) where: Base-Base interactions energy: -178.943 where: short stacking energy: -93.107 Base-Backbone interact. energy: -0.071 local terms energy: -111.810005 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -282.342369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.342369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.521548 (E_RNA) where: Base-Base interactions energy: -187.826 where: short stacking energy: -101.620 Base-Backbone interact. energy: 1.725 local terms energy: -96.420479 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -265.487855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.487855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.839996 (E_RNA) where: Base-Base interactions energy: -171.392 where: short stacking energy: -92.631 Base-Backbone interact. energy: -0.146 local terms energy: -94.302098 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -25.627 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: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -267.362478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.362478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.777691 (E_RNA) where: Base-Base interactions energy: -183.865 where: short stacking energy: -97.108 Base-Backbone interact. energy: -0.632 local terms energy: -83.281456 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -263.702900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.702900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.784567 (E_RNA) where: Base-Base interactions energy: -173.409 where: short stacking energy: -93.617 Base-Backbone interact. energy: -0.051 local terms energy: -90.324177 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -239.170509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.170509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.571856 (E_RNA) where: Base-Base interactions energy: -158.737 where: short stacking energy: -76.829 Base-Backbone interact. energy: -0.004 local terms energy: -80.830547 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -18.160 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: 267 Temperature: 0.900000 Total energy: -321.503098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.503098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.660234 (E_RNA) where: Base-Base interactions energy: -205.506 where: short stacking energy: -111.356 Base-Backbone interact. energy: -0.073 local terms energy: -116.081479 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -28.523 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -305.172286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.172286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.676598 (E_RNA) where: Base-Base interactions energy: -199.003 where: short stacking energy: -118.288 Base-Backbone interact. energy: -0.003 local terms energy: -106.670731 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -31.202 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: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -305.401601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.401601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.572261 (E_RNA) where: Base-Base interactions energy: -200.310 where: short stacking energy: -114.129 Base-Backbone interact. energy: 0.374 local terms energy: -105.635819 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -29.739 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: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -312.064295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.064295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.073600 (E_RNA) where: Base-Base interactions energy: -200.928 where: short stacking energy: -111.926 Base-Backbone interact. energy: -0.459 local terms energy: -110.686297 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -284.893855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.893855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.864497 (E_RNA) where: Base-Base interactions energy: -190.188 where: short stacking energy: -108.084 Base-Backbone interact. energy: -1.016 local terms energy: -98.659766 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -283.650112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.650112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.699533 (E_RNA) where: Base-Base interactions energy: -186.688 where: short stacking energy: -97.539 Base-Backbone interact. energy: -0.319 local terms energy: -96.692820 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -265.848363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.848363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.992711 (E_RNA) where: Base-Base interactions energy: -167.779 where: short stacking energy: -95.584 Base-Backbone interact. energy: -1.549 local terms energy: -98.664777 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -267.464894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.464894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.588516 (E_RNA) where: Base-Base interactions energy: -179.163 where: short stacking energy: -93.225 Base-Backbone interact. energy: -0.103 local terms energy: -88.322989 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -255.622552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.622552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.757303 (E_RNA) where: Base-Base interactions energy: -165.846 where: short stacking energy: -86.897 Base-Backbone interact. energy: -1.339 local terms energy: -90.572422 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -251.004098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.004098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.203606 (E_RNA) where: Base-Base interactions energy: -171.618 where: short stacking energy: -90.999 Base-Backbone interact. energy: 0.512 local terms energy: -80.098164 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -9.905 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -330.409486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.409486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.428681 (E_RNA) where: Base-Base interactions energy: -212.821 where: short stacking energy: -114.600 Base-Backbone interact. energy: -0.664 local terms energy: -116.943843 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -31.866 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: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -314.213280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.213280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.242657 (E_RNA) where: Base-Base interactions energy: -207.508 where: short stacking energy: -115.558 Base-Backbone interact. energy: -1.386 local terms energy: -105.349063 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -313.642024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.642024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.758064 (E_RNA) where: Base-Base interactions energy: -206.932 where: short stacking energy: -114.671 Base-Backbone interact. energy: -0.812 local terms energy: -106.013938 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -27.970 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: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -301.734850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.734850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.821097 (E_RNA) where: Base-Base interactions energy: -197.763 where: short stacking energy: -99.801 Base-Backbone interact. energy: -0.117 local terms energy: -103.941443 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -291.674365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.674365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.077046 (E_RNA) where: Base-Base interactions energy: -190.263 where: short stacking energy: -110.515 Base-Backbone interact. energy: -0.136 local terms energy: -101.678047 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -287.504441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.504441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.678854 (E_RNA) where: Base-Base interactions energy: -193.255 where: short stacking energy: -106.876 Base-Backbone interact. energy: -0.958 local terms energy: -93.465450 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -264.752784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.752784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.909196 (E_RNA) where: Base-Base interactions energy: -160.751 where: short stacking energy: -91.673 Base-Backbone interact. energy: -0.690 local terms energy: -103.468691 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -21.707 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: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -266.841772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.841772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.855642 (E_RNA) where: Base-Base interactions energy: -180.264 where: short stacking energy: -102.167 Base-Backbone interact. energy: -0.693 local terms energy: -85.898785 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -23.888 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: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -248.146334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.146334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.295784 (E_RNA) where: Base-Base interactions energy: -167.583 where: short stacking energy: -78.914 Base-Backbone interact. energy: -0.515 local terms energy: -80.197292 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -253.016061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.016061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.666590 (E_RNA) where: Base-Base interactions energy: -164.456 where: short stacking energy: -101.101 Base-Backbone interact. energy: -1.614 local terms energy: -87.596670 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -11.878 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -24.897 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: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -330.118933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.118933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.273356 (E_RNA) where: Base-Base interactions energy: -211.495 where: short stacking energy: -124.263 Base-Backbone interact. energy: 0.216 local terms energy: -118.993881 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -316.871572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.871572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.157813 (E_RNA) where: Base-Base interactions energy: -201.914 where: short stacking energy: -122.438 Base-Backbone interact. energy: -0.631 local terms energy: -114.613180 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -301.360208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.360208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.622051 (E_RNA) where: Base-Base interactions energy: -194.554 where: short stacking energy: -105.900 Base-Backbone interact. energy: 0.372 local terms energy: -107.439928 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -294.903112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.903112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.065225 (E_RNA) where: Base-Base interactions energy: -193.435 where: short stacking energy: -107.309 Base-Backbone interact. energy: -0.690 local terms energy: -100.940143 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -30.655 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: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -295.510826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.510826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.091720 (E_RNA) where: Base-Base interactions energy: -193.503 where: short stacking energy: -111.789 Base-Backbone interact. energy: -1.250 local terms energy: -101.339068 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -279.535899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.535899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.768401 (E_RNA) where: Base-Base interactions energy: -185.403 where: short stacking energy: -101.770 Base-Backbone interact. energy: -0.429 local terms energy: -93.936311 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -24.626 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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -267.573204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.573204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.692623 (E_RNA) where: Base-Base interactions energy: -184.984 where: short stacking energy: -107.037 Base-Backbone interact. energy: -0.763 local terms energy: -81.945351 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -281.278654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.278654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.837988 (E_RNA) where: Base-Base interactions energy: -183.635 where: short stacking energy: -93.142 Base-Backbone interact. energy: -0.255 local terms energy: -98.948346 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -260.406433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.406433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.441529 (E_RNA) where: Base-Base interactions energy: -168.450 where: short stacking energy: -86.153 Base-Backbone interact. energy: -0.017 local terms energy: -91.974463 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -247.773116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.773116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.503319 (E_RNA) where: Base-Base interactions energy: -156.969 where: short stacking energy: -79.961 Base-Backbone interact. energy: -1.185 local terms energy: -90.349171 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -18.247 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -322.507948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.507948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.707042 (E_RNA) where: Base-Base interactions energy: -210.406 where: short stacking energy: -117.225 Base-Backbone interact. energy: -0.453 local terms energy: -111.847788 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -314.828417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.828417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.020195 (E_RNA) where: Base-Base interactions energy: -205.024 where: short stacking energy: -119.202 Base-Backbone interact. energy: -0.924 local terms energy: -109.072221 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -310.110602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.110602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.651548 (E_RNA) where: Base-Base interactions energy: -200.072 where: short stacking energy: -115.488 Base-Backbone interact. energy: -0.801 local terms energy: -109.779034 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -296.744381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.744381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.744727 (E_RNA) where: Base-Base interactions energy: -188.422 where: short stacking energy: -105.874 Base-Backbone interact. energy: -0.923 local terms energy: -107.400523 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -288.463783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.463783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.594781 (E_RNA) where: Base-Base interactions energy: -191.405 where: short stacking energy: -102.313 Base-Backbone interact. energy: 0.212 local terms energy: -97.401817 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -282.899041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.899041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.317995 (E_RNA) where: Base-Base interactions energy: -184.375 where: short stacking energy: -101.000 Base-Backbone interact. energy: -0.169 local terms energy: -98.773831 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -270.559347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.559347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.760969 (E_RNA) where: Base-Base interactions energy: -175.756 where: short stacking energy: -94.259 Base-Backbone interact. energy: -0.390 local terms energy: -94.615458 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -255.539692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.539692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.081150 (E_RNA) where: Base-Base interactions energy: -172.560 where: short stacking energy: -101.225 Base-Backbone interact. energy: -0.473 local terms energy: -84.049089 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -271.106188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.106188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.324693 (E_RNA) where: Base-Base interactions energy: -182.220 where: short stacking energy: -97.828 Base-Backbone interact. energy: -0.147 local terms energy: -88.958214 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -20.876 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: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -251.186613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.186613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.367863 (E_RNA) where: Base-Base interactions energy: -167.073 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.129 local terms energy: -84.165873 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -319.991958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.991958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.032219 (E_RNA) where: Base-Base interactions energy: -217.360 where: short stacking energy: -115.896 Base-Backbone interact. energy: -0.280 local terms energy: -102.391950 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -307.074599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.074599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.086810 (E_RNA) where: Base-Base interactions energy: -202.365 where: short stacking energy: -113.072 Base-Backbone interact. energy: -0.120 local terms energy: -104.602369 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -26.724 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: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -317.238812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.238812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.558566 (E_RNA) where: Base-Base interactions energy: -202.993 where: short stacking energy: -116.423 Base-Backbone interact. energy: -0.156 local terms energy: -114.409733 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -296.119572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.119572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.311023 (E_RNA) where: Base-Base interactions energy: -190.557 where: short stacking energy: -107.776 Base-Backbone interact. energy: -0.005 local terms energy: -105.748274 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -284.010821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.010821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.109051 (E_RNA) where: Base-Base interactions energy: -179.042 where: short stacking energy: -89.243 Base-Backbone interact. energy: -0.067 local terms energy: -106.000306 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -282.582203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.582203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.289628 (E_RNA) where: Base-Base interactions energy: -193.085 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.586 local terms energy: -89.618375 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -10.984 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -272.927151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.927151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.899756 (E_RNA) where: Base-Base interactions energy: -182.408 where: short stacking energy: -93.830 Base-Backbone interact. energy: -0.375 local terms energy: -91.116976 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -27.071 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: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -283.687532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.687532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.725669 (E_RNA) where: Base-Base interactions energy: -187.931 where: short stacking energy: -107.121 Base-Backbone interact. energy: 0.015 local terms energy: -95.808952 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -217.976713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.976713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.616138 (E_RNA) where: Base-Base interactions energy: -138.740 where: short stacking energy: -80.193 Base-Backbone interact. energy: -1.020 local terms energy: -80.856125 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 2.639 (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: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -247.350926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.350926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.443267 (E_RNA) where: Base-Base interactions energy: -169.292 where: short stacking energy: -90.437 Base-Backbone interact. energy: -0.147 local terms energy: -78.004954 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -318.834025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.834025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.877592 (E_RNA) where: Base-Base interactions energy: -202.685 where: short stacking energy: -113.746 Base-Backbone interact. energy: -1.158 local terms energy: -115.034355 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -310.286166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.286166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.546355 (E_RNA) where: Base-Base interactions energy: -196.127 where: short stacking energy: -108.154 Base-Backbone interact. energy: -0.019 local terms energy: -114.400811 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -27.743 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -295.347766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.347766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.183941 (E_RNA) where: Base-Base interactions energy: -190.914 where: short stacking energy: -101.936 Base-Backbone interact. energy: -0.678 local terms energy: -104.590958 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -24.310 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: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -300.667583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.667583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.921451 (E_RNA) where: Base-Base interactions energy: -200.505 where: short stacking energy: -109.076 Base-Backbone interact. energy: -0.900 local terms energy: -99.516666 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -293.617236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.617236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.624101 (E_RNA) where: Base-Base interactions energy: -202.224 where: short stacking energy: -108.309 Base-Backbone interact. energy: -1.004 local terms energy: -90.395952 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -283.975601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.975601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.095557 (E_RNA) where: Base-Base interactions energy: -180.700 where: short stacking energy: -98.437 Base-Backbone interact. energy: -2.143 local terms energy: -101.252298 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -29.152 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: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -281.679661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.679661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.883915 (E_RNA) where: Base-Base interactions energy: -188.412 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.890 local terms energy: -92.581334 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -26.433 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: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -265.046018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.046018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.203641 (E_RNA) where: Base-Base interactions energy: -177.641 where: short stacking energy: -90.002 Base-Backbone interact. energy: 0.739 local terms energy: -88.301667 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -24.829 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: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -260.811358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.811358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.050720 (E_RNA) where: Base-Base interactions energy: -163.662 where: short stacking energy: -81.365 Base-Backbone interact. energy: -0.373 local terms energy: -97.015367 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -236.416662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.416662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.879043 (E_RNA) where: Base-Base interactions energy: -158.493 where: short stacking energy: -76.957 Base-Backbone interact. energy: -0.506 local terms energy: -77.880136 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -20.345 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: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -308.069161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.069161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.140629 (E_RNA) where: Base-Base interactions energy: -190.123 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.576 local terms energy: -117.441054 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -310.919533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.919533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.549201 (E_RNA) where: Base-Base interactions energy: -205.320 where: short stacking energy: -116.516 Base-Backbone interact. energy: -0.127 local terms energy: -106.102249 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -304.099575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.099575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.291330 (E_RNA) where: Base-Base interactions energy: -196.864 where: short stacking energy: -111.611 Base-Backbone interact. energy: -0.029 local terms energy: -107.397912 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -296.646610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.646610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.718659 (E_RNA) where: Base-Base interactions energy: -200.733 where: short stacking energy: -108.313 Base-Backbone interact. energy: -1.146 local terms energy: -94.839634 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -291.366610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.366610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.596240 (E_RNA) where: Base-Base interactions energy: -188.590 where: short stacking energy: -105.216 Base-Backbone interact. energy: -1.376 local terms energy: -101.629852 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -11.014 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -28.217 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: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -277.211982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.211982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.458569 (E_RNA) where: Base-Base interactions energy: -174.421 where: short stacking energy: -96.709 Base-Backbone interact. energy: -1.205 local terms energy: -101.832824 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -271.072498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.072498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.299143 (E_RNA) where: Base-Base interactions energy: -178.547 where: short stacking energy: -99.157 Base-Backbone interact. energy: -0.366 local terms energy: -92.386098 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -261.347000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.347000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.544767 (E_RNA) where: Base-Base interactions energy: -175.131 where: short stacking energy: -90.467 Base-Backbone interact. energy: -0.652 local terms energy: -85.761591 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -272.482180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.482180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.655694 (E_RNA) where: Base-Base interactions energy: -172.358 where: short stacking energy: -97.221 Base-Backbone interact. energy: -0.099 local terms energy: -100.198582 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -26.562 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: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -244.094291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.094291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.693484 (E_RNA) where: Base-Base interactions energy: -153.687 where: short stacking energy: -78.013 Base-Backbone interact. energy: -0.960 local terms energy: -90.047392 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -20.288 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: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -322.027808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.027808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.064781 (E_RNA) where: Base-Base interactions energy: -212.652 where: short stacking energy: -115.597 Base-Backbone interact. energy: -0.604 local terms energy: -108.809190 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -27.677 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -314.298795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.298795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.570555 (E_RNA) where: Base-Base interactions energy: -203.185 where: short stacking energy: -114.696 Base-Backbone interact. energy: -0.902 local terms energy: -110.483157 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -32.712 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -314.087225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.087225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.178269 (E_RNA) where: Base-Base interactions energy: -201.468 where: short stacking energy: -111.808 Base-Backbone interact. energy: -0.897 local terms energy: -111.812844 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -28.682 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -299.304981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.304981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.352212 (E_RNA) where: Base-Base interactions energy: -194.920 where: short stacking energy: -110.979 Base-Backbone interact. energy: -0.639 local terms energy: -103.793495 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -295.574690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.574690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.723821 (E_RNA) where: Base-Base interactions energy: -192.115 where: short stacking energy: -112.983 Base-Backbone interact. energy: -0.487 local terms energy: -103.121614 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -27.223 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: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -280.583850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.583850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.163827 (E_RNA) where: Base-Base interactions energy: -182.198 where: short stacking energy: -102.902 Base-Backbone interact. energy: -0.213 local terms energy: -98.753134 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -278.362835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.362835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.568705 (E_RNA) where: Base-Base interactions energy: -179.816 where: short stacking energy: -108.119 Base-Backbone interact. energy: 0.083 local terms energy: -98.835546 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -269.980735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.980735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.054627 (E_RNA) where: Base-Base interactions energy: -181.823 where: short stacking energy: -99.997 Base-Backbone interact. energy: -0.321 local terms energy: -87.910704 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -271.402582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.402582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.487396 (E_RNA) where: Base-Base interactions energy: -174.314 where: short stacking energy: -97.217 Base-Backbone interact. energy: 0.478 local terms energy: -97.651366 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -240.899486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.899486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.748908 (E_RNA) where: Base-Base interactions energy: -162.481 where: short stacking energy: -77.911 Base-Backbone interact. energy: -0.041 local terms energy: -80.227089 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -328.599340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.599340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.718911 (E_RNA) where: Base-Base interactions energy: -214.368 where: short stacking energy: -122.294 Base-Backbone interact. energy: 0.116 local terms energy: -114.466820 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -31.246 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: 275 Temperature: 0.950000 Total energy: -317.884008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.884008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.021353 (E_RNA) where: Base-Base interactions energy: -208.079 where: short stacking energy: -120.939 Base-Backbone interact. energy: -0.009 local terms energy: -109.933626 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -307.765098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.765098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.030851 (E_RNA) where: Base-Base interactions energy: -199.069 where: short stacking energy: -115.670 Base-Backbone interact. energy: -0.590 local terms energy: -108.371676 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -291.422674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.422674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.541619 (E_RNA) where: Base-Base interactions energy: -187.321 where: short stacking energy: -99.975 Base-Backbone interact. energy: -0.841 local terms energy: -103.379754 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -24.602 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: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -290.232788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.232788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.409835 (E_RNA) where: Base-Base interactions energy: -193.341 where: short stacking energy: -112.662 Base-Backbone interact. energy: -0.347 local terms energy: -96.721106 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -286.840500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.840500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.271538 (E_RNA) where: Base-Base interactions energy: -188.169 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.139 local terms energy: -98.963545 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -30.049 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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -267.417316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.417316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.916072 (E_RNA) where: Base-Base interactions energy: -175.604 where: short stacking energy: -94.347 Base-Backbone interact. energy: -0.623 local terms energy: -91.689539 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -11.548 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -22.224 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: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -264.458694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.458694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.474902 (E_RNA) where: Base-Base interactions energy: -167.983 where: short stacking energy: -86.145 Base-Backbone interact. energy: -0.377 local terms energy: -96.114958 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -20.101 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -255.881513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.881513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.078552 (E_RNA) where: Base-Base interactions energy: -172.817 where: short stacking energy: -89.858 Base-Backbone interact. energy: 0.471 local terms energy: -83.732406 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -245.233665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.233665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.395944 (E_RNA) where: Base-Base interactions energy: -150.875 where: short stacking energy: -72.979 Base-Backbone interact. energy: -0.781 local terms energy: -93.740152 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -322.810651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.810651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.979501 (E_RNA) where: Base-Base interactions energy: -213.376 where: short stacking energy: -120.688 Base-Backbone interact. energy: 0.004 local terms energy: -109.607888 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -31.697 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -324.292596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.292596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.310825 (E_RNA) where: Base-Base interactions energy: -212.892 where: short stacking energy: -120.499 Base-Backbone interact. energy: -0.592 local terms energy: -110.826970 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -308.382277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.382277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.763138 (E_RNA) where: Base-Base interactions energy: -196.261 where: short stacking energy: -114.020 Base-Backbone interact. energy: -0.496 local terms energy: -112.006809 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -32.626 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: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -304.287965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.287965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.326098 (E_RNA) where: Base-Base interactions energy: -196.335 where: short stacking energy: -109.547 Base-Backbone interact. energy: -0.412 local terms energy: -107.578626 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -285.275617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.275617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.341321 (E_RNA) where: Base-Base interactions energy: -188.037 where: short stacking energy: -102.055 Base-Backbone interact. energy: 1.998 local terms energy: -99.302763 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -279.768352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.768352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.820493 (E_RNA) where: Base-Base interactions energy: -182.786 where: short stacking energy: -103.181 Base-Backbone interact. energy: -0.938 local terms energy: -96.095672 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -261.821259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.821259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.836637 (E_RNA) where: Base-Base interactions energy: -177.526 where: short stacking energy: -90.334 Base-Backbone interact. energy: -1.066 local terms energy: -85.245349 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -269.860914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.860914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.030236 (E_RNA) where: Base-Base interactions energy: -181.356 where: short stacking energy: -89.691 Base-Backbone interact. energy: -0.204 local terms energy: -88.470279 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -20.911 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: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -251.136216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.136216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.409691 (E_RNA) where: Base-Base interactions energy: -163.017 where: short stacking energy: -86.313 Base-Backbone interact. energy: -0.324 local terms energy: -88.068665 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -244.389860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.389860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.836336 (E_RNA) where: Base-Base interactions energy: -155.370 where: short stacking energy: -73.699 Base-Backbone interact. energy: -0.617 local terms energy: -88.848591 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -18.838 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -323.043919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.043919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.360875 (E_RNA) where: Base-Base interactions energy: -212.892 where: short stacking energy: -118.686 Base-Backbone interact. energy: -0.777 local terms energy: -109.691648 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -325.414110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.414110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.858541 (E_RNA) where: Base-Base interactions energy: -210.361 where: short stacking energy: -115.974 Base-Backbone interact. energy: -1.215 local terms energy: -114.282615 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -304.336256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.336256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.380444 (E_RNA) where: Base-Base interactions energy: -201.633 where: short stacking energy: -116.056 Base-Backbone interact. energy: -0.014 local terms energy: -102.733226 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -29.828 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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -298.052093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.052093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.166840 (E_RNA) where: Base-Base interactions energy: -199.309 where: short stacking energy: -101.650 Base-Backbone interact. energy: -0.541 local terms energy: -98.317196 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -282.230873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.230873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.519346 (E_RNA) where: Base-Base interactions energy: -177.845 where: short stacking energy: -96.431 Base-Backbone interact. energy: -0.603 local terms energy: -104.070861 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -295.629623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.629623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.322854 (E_RNA) where: Base-Base interactions energy: -191.560 where: short stacking energy: -105.969 Base-Backbone interact. energy: -0.217 local terms energy: -104.546421 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -30.372 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: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -267.277955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.277955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.754283 (E_RNA) where: Base-Base interactions energy: -172.822 where: short stacking energy: -94.418 Base-Backbone interact. energy: -0.588 local terms energy: -94.344994 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -24.424 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: 277 Temperature: 1.250000 Total energy: -258.450903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.450903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.540762 (E_RNA) where: Base-Base interactions energy: -173.324 where: short stacking energy: -88.889 Base-Backbone interact. energy: -0.223 local terms energy: -84.993866 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -247.108060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.108060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.615818 (E_RNA) where: Base-Base interactions energy: -161.888 where: short stacking energy: -86.750 Base-Backbone interact. energy: -0.299 local terms energy: -85.428425 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -24.582 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: 277 Temperature: 1.350000 Total energy: -250.424897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.424897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.114170 (E_RNA) where: Base-Base interactions energy: -167.216 where: short stacking energy: -89.358 Base-Backbone interact. energy: -0.613 local terms energy: -84.285588 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -319.880922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.880922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.295212 (E_RNA) where: Base-Base interactions energy: -208.628 where: short stacking energy: -114.249 Base-Backbone interact. energy: 0.079 local terms energy: -111.746583 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -316.732516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.015616 (E_RNA) where: Base-Base interactions energy: -195.826 where: short stacking energy: -107.301 Base-Backbone interact. energy: -0.914 local terms energy: -120.275312 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -34.429 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: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -306.443597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.443597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.469400 (E_RNA) where: Base-Base interactions energy: -204.440 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.122 local terms energy: -101.907365 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -25.050 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: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -305.181683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.181683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.478911 (E_RNA) where: Base-Base interactions energy: -196.887 where: short stacking energy: -112.361 Base-Backbone interact. energy: -0.925 local terms energy: -107.666802 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -299.026534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.026534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.109354 (E_RNA) where: Base-Base interactions energy: -201.859 where: short stacking energy: -112.181 Base-Backbone interact. energy: -0.596 local terms energy: -96.654108 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -28.016 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: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -283.707581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.707581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.823649 (E_RNA) where: Base-Base interactions energy: -184.279 where: short stacking energy: -101.942 Base-Backbone interact. energy: -0.767 local terms energy: -98.776935 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -268.297974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.297974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.498978 (E_RNA) where: Base-Base interactions energy: -172.516 where: short stacking energy: -91.225 Base-Backbone interact. energy: -0.500 local terms energy: -95.483506 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -269.079839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.079839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.983939 (E_RNA) where: Base-Base interactions energy: -177.728 where: short stacking energy: -101.050 Base-Backbone interact. energy: -0.128 local terms energy: -92.128836 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -9.930 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -266.305540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.305540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.701441 (E_RNA) where: Base-Base interactions energy: -175.957 where: short stacking energy: -102.507 Base-Backbone interact. energy: 2.583 local terms energy: -93.327177 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -257.076025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.076025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.219589 (E_RNA) where: Base-Base interactions energy: -173.657 where: short stacking energy: -89.541 Base-Backbone interact. energy: -0.222 local terms energy: -83.340579 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -331.935590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.935590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.193451 (E_RNA) where: Base-Base interactions energy: -218.591 where: short stacking energy: -124.303 Base-Backbone interact. energy: -1.484 local terms energy: -112.118934 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -320.111957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.111957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.421261 (E_RNA) where: Base-Base interactions energy: -206.578 where: short stacking energy: -108.351 Base-Backbone interact. energy: -1.433 local terms energy: -112.410057 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -30.890 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: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -313.702953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.702953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.798138 (E_RNA) where: Base-Base interactions energy: -198.041 where: short stacking energy: -107.636 Base-Backbone interact. energy: -0.520 local terms energy: -115.236491 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -32.603 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: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -300.875688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.875688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.262338 (E_RNA) where: Base-Base interactions energy: -192.250 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.352 local terms energy: -108.659984 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -29.648 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: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -295.884533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.884533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.037062 (E_RNA) where: Base-Base interactions energy: -196.949 where: short stacking energy: -110.440 Base-Backbone interact. energy: -0.372 local terms energy: -98.715763 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -278.824570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.824570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.217096 (E_RNA) where: Base-Base interactions energy: -182.173 where: short stacking energy: -101.583 Base-Backbone interact. energy: -0.006 local terms energy: -99.039027 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -270.776414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.776414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.658200 (E_RNA) where: Base-Base interactions energy: -174.427 where: short stacking energy: -96.607 Base-Backbone interact. energy: -0.073 local terms energy: -97.158828 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -256.977733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.977733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.430514 (E_RNA) where: Base-Base interactions energy: -177.169 where: short stacking energy: -87.200 Base-Backbone interact. energy: 0.714 local terms energy: -80.975244 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -19.849 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: 279 Temperature: 1.300000 Total energy: -264.695142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.695142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.115507 (E_RNA) where: Base-Base interactions energy: -166.867 where: short stacking energy: -88.178 Base-Backbone interact. energy: -0.120 local terms energy: -98.128112 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -255.061487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.061487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.540021 (E_RNA) where: Base-Base interactions energy: -167.116 where: short stacking energy: -88.367 Base-Backbone interact. energy: -0.352 local terms energy: -88.071947 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -17.810 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: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -320.235109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.235109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.608765 (E_RNA) where: Base-Base interactions energy: -207.334 where: short stacking energy: -110.553 Base-Backbone interact. energy: -0.765 local terms energy: -112.510140 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -31.856 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -322.156942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.156942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.317290 (E_RNA) where: Base-Base interactions energy: -203.005 where: short stacking energy: -110.832 Base-Backbone interact. energy: -0.090 local terms energy: -119.222550 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -31.934 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: 280 Temperature: 1.000000 Total energy: -302.047350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.047350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.156074 (E_RNA) where: Base-Base interactions energy: -192.427 where: short stacking energy: -106.292 Base-Backbone interact. energy: -1.313 local terms energy: -108.416633 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -310.104059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.104059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.205863 (E_RNA) where: Base-Base interactions energy: -199.438 where: short stacking energy: -121.704 Base-Backbone interact. energy: -1.248 local terms energy: -109.520042 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -298.382622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.382622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.771750 (E_RNA) where: Base-Base interactions energy: -189.732 where: short stacking energy: -102.805 Base-Backbone interact. energy: -0.280 local terms energy: -113.759598 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -275.569434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.569434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.639227 (E_RNA) where: Base-Base interactions energy: -174.628 where: short stacking energy: -100.653 Base-Backbone interact. energy: -0.341 local terms energy: -100.670591 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -26.081 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: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -271.255885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.255885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.481952 (E_RNA) where: Base-Base interactions energy: -181.364 where: short stacking energy: -104.250 Base-Backbone interact. energy: -0.810 local terms energy: -93.308343 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 4.226 (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: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -260.756019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.756019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.821802 (E_RNA) where: Base-Base interactions energy: -167.533 where: short stacking energy: -86.194 Base-Backbone interact. energy: -0.275 local terms energy: -93.014275 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -276.614145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.614145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.737699 (E_RNA) where: Base-Base interactions energy: -179.404 where: short stacking energy: -96.828 Base-Backbone interact. energy: -1.721 local terms energy: -95.613024 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -249.440362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.440362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.865684 (E_RNA) where: Base-Base interactions energy: -168.144 where: short stacking energy: -86.315 Base-Backbone interact. energy: -0.177 local terms energy: -81.544803 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -323.907459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.907459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.319837 (E_RNA) where: Base-Base interactions energy: -205.429 where: short stacking energy: -117.675 Base-Backbone interact. energy: -0.696 local terms energy: -118.194621 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -299.528961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.528961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.924856 (E_RNA) where: Base-Base interactions energy: -193.181 where: short stacking energy: -93.630 Base-Backbone interact. energy: -0.848 local terms energy: -106.896210 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -313.538506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.538506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.644597 (E_RNA) where: Base-Base interactions energy: -201.187 where: short stacking energy: -113.018 Base-Backbone interact. energy: -0.067 local terms energy: -112.390807 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -31.222 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: 281 Temperature: 1.050000 Total energy: -295.279084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.279084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.622368 (E_RNA) where: Base-Base interactions energy: -196.510 where: short stacking energy: -110.440 Base-Backbone interact. energy: -0.066 local terms energy: -99.045688 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -297.946307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.946307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.004391 (E_RNA) where: Base-Base interactions energy: -193.370 where: short stacking energy: -114.931 Base-Backbone interact. energy: -0.229 local terms energy: -104.405218 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -30.561 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: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -282.087911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.087911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.123352 (E_RNA) where: Base-Base interactions energy: -178.789 where: short stacking energy: -98.576 Base-Backbone interact. energy: -0.341 local terms energy: -102.993396 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -22.665 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: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -257.006411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.006411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.102880 (E_RNA) where: Base-Base interactions energy: -169.946 where: short stacking energy: -89.414 Base-Backbone interact. energy: -0.813 local terms energy: -88.343318 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -266.564957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.564957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.821831 (E_RNA) where: Base-Base interactions energy: -173.239 where: short stacking energy: -92.545 Base-Backbone interact. energy: -1.066 local terms energy: -92.516595 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -25.686 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: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -253.494837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.494837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.882190 (E_RNA) where: Base-Base interactions energy: -175.015 where: short stacking energy: -103.731 Base-Backbone interact. energy: 0.096 local terms energy: -78.963869 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -214.010905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.010905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.043256 (E_RNA) where: Base-Base interactions energy: -141.397 where: short stacking energy: -79.064 Base-Backbone interact. energy: 0.445 local terms energy: -75.091539 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -325.361619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.361619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.402551 (E_RNA) where: Base-Base interactions energy: -208.423 where: short stacking energy: -108.529 Base-Backbone interact. energy: -0.826 local terms energy: -116.153876 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -306.436630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.436630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.629025 (E_RNA) where: Base-Base interactions energy: -195.416 where: short stacking energy: -106.988 Base-Backbone interact. energy: -0.850 local terms energy: -111.363334 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -312.898191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.898191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.302028 (E_RNA) where: Base-Base interactions energy: -194.471 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.161 local terms energy: -118.670726 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -300.349927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.349927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.095814 (E_RNA) where: Base-Base interactions energy: -197.087 where: short stacking energy: -120.430 Base-Backbone interact. energy: -0.581 local terms energy: -104.428566 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -283.636422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.636422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.856157 (E_RNA) where: Base-Base interactions energy: -184.237 where: short stacking energy: -104.818 Base-Backbone interact. energy: 1.863 local terms energy: -101.481949 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -23.206 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: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -282.438720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.438720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.802584 (E_RNA) where: Base-Base interactions energy: -177.907 where: short stacking energy: -97.280 Base-Backbone interact. energy: -0.717 local terms energy: -104.178337 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -283.007822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.007822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.241519 (E_RNA) where: Base-Base interactions energy: -183.144 where: short stacking energy: -103.017 Base-Backbone interact. energy: 1.030 local terms energy: -101.127224 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -29.434 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -276.265911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.265911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.587795 (E_RNA) where: Base-Base interactions energy: -181.620 where: short stacking energy: -101.692 Base-Backbone interact. energy: -0.046 local terms energy: -95.921395 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -242.285690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.285690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.824724 (E_RNA) where: Base-Base interactions energy: -163.958 where: short stacking energy: -96.694 Base-Backbone interact. energy: -0.699 local terms energy: -78.167718 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -10.086 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -240.550247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.550247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.045040 (E_RNA) where: Base-Base interactions energy: -147.983 where: short stacking energy: -79.236 Base-Backbone interact. energy: -1.019 local terms energy: -92.042398 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -324.069752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.069752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.238063 (E_RNA) where: Base-Base interactions energy: -207.205 where: short stacking energy: -109.621 Base-Backbone interact. energy: -0.436 local terms energy: -116.597103 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -30.127 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: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -315.167071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.167071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.235600 (E_RNA) where: Base-Base interactions energy: -200.249 where: short stacking energy: -109.023 Base-Backbone interact. energy: -0.401 local terms energy: -115.584870 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -31.069 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: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -308.464827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.464827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.780752 (E_RNA) where: Base-Base interactions energy: -202.037 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.109 local terms energy: -106.634927 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -299.253506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.253506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.669083 (E_RNA) where: Base-Base interactions energy: -198.013 where: short stacking energy: -116.216 Base-Backbone interact. energy: -1.053 local terms energy: -100.602526 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -27.615 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: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -278.255126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.255126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.447153 (E_RNA) where: Base-Base interactions energy: -182.248 where: short stacking energy: -97.035 Base-Backbone interact. energy: -0.720 local terms energy: -95.479331 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -26.111 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: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -285.855530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.855530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.088058 (E_RNA) where: Base-Base interactions energy: -196.909 where: short stacking energy: -105.845 Base-Backbone interact. energy: 0.126 local terms energy: -89.304906 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -28.384 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: 283 Temperature: 1.200000 Total energy: -274.717341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.717341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.979191 (E_RNA) where: Base-Base interactions energy: -181.577 where: short stacking energy: -93.680 Base-Backbone interact. energy: -1.021 local terms energy: -92.380938 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -234.604475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.604475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.321623 (E_RNA) where: Base-Base interactions energy: -166.927 where: short stacking energy: -85.812 Base-Backbone interact. energy: -0.315 local terms energy: -69.080044 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -8.400 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -256.965067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.965067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.090914 (E_RNA) where: Base-Base interactions energy: -170.504 where: short stacking energy: -94.015 Base-Backbone interact. energy: -0.493 local terms energy: -86.093955 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -25.750 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: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -232.175964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.175964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.473107 (E_RNA) where: Base-Base interactions energy: -147.997 where: short stacking energy: -74.019 Base-Backbone interact. energy: -0.254 local terms energy: -84.222820 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -323.884240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.884240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.732959 (E_RNA) where: Base-Base interactions energy: -210.097 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.084 local terms energy: -114.551201 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -31.157 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -323.532214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.532214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.592284 (E_RNA) where: Base-Base interactions energy: -205.793 where: short stacking energy: -117.990 Base-Backbone interact. energy: -0.916 local terms energy: -116.882741 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -296.574146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.574146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.783304 (E_RNA) where: Base-Base interactions energy: -185.223 where: short stacking energy: -104.946 Base-Backbone interact. energy: -0.121 local terms energy: -111.439378 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -301.837248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.837248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.983957 (E_RNA) where: Base-Base interactions energy: -203.947 where: short stacking energy: -103.527 Base-Backbone interact. energy: -0.071 local terms energy: -97.966267 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -301.951952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.951952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.115749 (E_RNA) where: Base-Base interactions energy: -196.391 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.095 local terms energy: -105.629690 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -275.307204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.307204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.925470 (E_RNA) where: Base-Base interactions energy: -174.399 where: short stacking energy: -100.049 Base-Backbone interact. energy: -1.801 local terms energy: -99.726040 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -24.366 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: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -276.159186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.159186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.534195 (E_RNA) where: Base-Base interactions energy: -182.298 where: short stacking energy: -99.252 Base-Backbone interact. energy: -0.574 local terms energy: -93.661318 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -24.168 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: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -265.445210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.445210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.475377 (E_RNA) where: Base-Base interactions energy: -173.914 where: short stacking energy: -87.399 Base-Backbone interact. energy: -0.432 local terms energy: -91.129574 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -258.424154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.424154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.488200 (E_RNA) where: Base-Base interactions energy: -173.942 where: short stacking energy: -99.114 Base-Backbone interact. energy: -0.022 local terms energy: -84.524074 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -240.424394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.424394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.471961 (E_RNA) where: Base-Base interactions energy: -161.107 where: short stacking energy: -80.053 Base-Backbone interact. energy: -0.717 local terms energy: -78.648847 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -325.375971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.375971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.500212 (E_RNA) where: Base-Base interactions energy: -206.227 where: short stacking energy: -116.375 Base-Backbone interact. energy: -1.638 local terms energy: -117.635540 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -32.557 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: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -313.748007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.748007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.047510 (E_RNA) where: Base-Base interactions energy: -198.372 where: short stacking energy: -117.484 Base-Backbone interact. energy: -0.010 local terms energy: -115.665200 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -310.234102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.234102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.806443 (E_RNA) where: Base-Base interactions energy: -199.740 where: short stacking energy: -119.839 Base-Backbone interact. energy: -1.316 local terms energy: -109.750350 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -290.254008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.254008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.581587 (E_RNA) where: Base-Base interactions energy: -184.874 where: short stacking energy: -103.266 Base-Backbone interact. energy: -1.019 local terms energy: -104.688612 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -27.192 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: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -294.304643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.304643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.542274 (E_RNA) where: Base-Base interactions energy: -193.820 where: short stacking energy: -110.820 Base-Backbone interact. energy: -0.347 local terms energy: -100.375144 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -32.432 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: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -297.903476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.903476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.955999 (E_RNA) where: Base-Base interactions energy: -196.978 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.004 local terms energy: -100.974028 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -269.501335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.501335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.668509 (E_RNA) where: Base-Base interactions energy: -172.303 where: short stacking energy: -96.302 Base-Backbone interact. energy: -0.675 local terms energy: -96.690207 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -270.289313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.289313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.667437 (E_RNA) where: Base-Base interactions energy: -184.526 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.137 local terms energy: -86.004294 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -264.548538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.548538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.860866 (E_RNA) where: Base-Base interactions energy: -171.472 where: short stacking energy: -92.473 Base-Backbone interact. energy: -0.482 local terms energy: -92.906705 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -245.331511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.331511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.810226 (E_RNA) where: Base-Base interactions energy: -154.110 where: short stacking energy: -76.793 Base-Backbone interact. energy: -0.549 local terms energy: -91.151460 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -17.594 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: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -314.949697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.949697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.087831 (E_RNA) where: Base-Base interactions energy: -210.324 where: short stacking energy: -121.766 Base-Backbone interact. energy: -0.001 local terms energy: -104.763181 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -30.584 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: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -314.974239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.974239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.197564 (E_RNA) where: Base-Base interactions energy: -201.982 where: short stacking energy: -124.479 Base-Backbone interact. energy: -0.032 local terms energy: -113.183680 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -30.716 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: 286 Temperature: 1.000000 Total energy: -304.850528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.850528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.950945 (E_RNA) where: Base-Base interactions energy: -206.201 where: short stacking energy: -113.435 Base-Backbone interact. energy: -0.119 local terms energy: -98.630441 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -29.737 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -302.109575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.109575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.909708 (E_RNA) where: Base-Base interactions energy: -194.747 where: short stacking energy: -106.538 Base-Backbone interact. energy: -0.126 local terms energy: -109.036315 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -297.327245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.327245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.431047 (E_RNA) where: Base-Base interactions energy: -185.142 where: short stacking energy: -105.808 Base-Backbone interact. energy: -0.509 local terms energy: -111.779146 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -279.636222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.636222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.008169 (E_RNA) where: Base-Base interactions energy: -174.658 where: short stacking energy: -93.347 Base-Backbone interact. energy: -0.173 local terms energy: -105.176584 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -24.558 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -281.337656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.337656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.672218 (E_RNA) where: Base-Base interactions energy: -178.696 where: short stacking energy: -101.360 Base-Backbone interact. energy: -0.245 local terms energy: -102.730959 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -265.953036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.953036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.318202 (E_RNA) where: Base-Base interactions energy: -174.258 where: short stacking energy: -94.051 Base-Backbone interact. energy: -0.583 local terms energy: -91.477227 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -23.488 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: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -260.644946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.644946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.922344 (E_RNA) where: Base-Base interactions energy: -163.697 where: short stacking energy: -78.890 Base-Backbone interact. energy: -0.348 local terms energy: -96.877265 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -250.776513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.776513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.252846 (E_RNA) where: Base-Base interactions energy: -171.361 where: short stacking energy: -94.930 Base-Backbone interact. energy: -0.691 local terms energy: -79.200899 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -22.617 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: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -309.200536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.200536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.351524 (E_RNA) where: Base-Base interactions energy: -200.205 where: short stacking energy: -119.603 Base-Backbone interact. energy: -1.147 local terms energy: -107.999902 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -28.523 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: 287 Temperature: 0.950000 Total energy: -311.355031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.355031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.472816 (E_RNA) where: Base-Base interactions energy: -196.696 where: short stacking energy: -106.717 Base-Backbone interact. energy: -0.448 local terms energy: -114.328936 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -33.876 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: 287 Temperature: 1.000000 Total energy: -304.137824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.137824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.544157 (E_RNA) where: Base-Base interactions energy: -189.101 where: short stacking energy: -109.727 Base-Backbone interact. energy: -1.342 local terms energy: -114.100938 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -294.170032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.170032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.229682 (E_RNA) where: Base-Base interactions energy: -199.377 where: short stacking energy: -109.246 Base-Backbone interact. energy: 0.734 local terms energy: -95.586288 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -24.992 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: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -295.536050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.536050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.698487 (E_RNA) where: Base-Base interactions energy: -186.450 where: short stacking energy: -105.168 Base-Backbone interact. energy: -1.169 local terms energy: -108.079584 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -273.309748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.309748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.357647 (E_RNA) where: Base-Base interactions energy: -179.637 where: short stacking energy: -95.622 Base-Backbone interact. energy: -0.765 local terms energy: -92.956487 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -279.164060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.164060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.493645 (E_RNA) where: Base-Base interactions energy: -184.024 where: short stacking energy: -101.067 Base-Backbone interact. energy: 0.471 local terms energy: -95.940747 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -29.554 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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -259.623549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.623549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.790473 (E_RNA) where: Base-Base interactions energy: -180.526 where: short stacking energy: -91.503 Base-Backbone interact. energy: -0.394 local terms energy: -78.871004 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -18.795 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: 287 Temperature: 1.300000 Total energy: -225.753030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.753030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.382291 (E_RNA) where: Base-Base interactions energy: -149.013 where: short stacking energy: -77.123 Base-Backbone interact. energy: -0.109 local terms energy: -77.259962 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -248.204446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.204446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.598650 (E_RNA) where: Base-Base interactions energy: -164.444 where: short stacking energy: -86.826 Base-Backbone interact. energy: -0.493 local terms energy: -83.661765 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -314.199888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.199888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.774945 (E_RNA) where: Base-Base interactions energy: -205.077 where: short stacking energy: -120.683 Base-Backbone interact. energy: -0.000 local terms energy: -109.697438 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -308.909626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.909626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.088119 (E_RNA) where: Base-Base interactions energy: -196.943 where: short stacking energy: -108.360 Base-Backbone interact. energy: -0.189 local terms energy: -111.956543 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -305.296612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.296612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.409524 (E_RNA) where: Base-Base interactions energy: -201.561 where: short stacking energy: -112.243 Base-Backbone interact. energy: -0.609 local terms energy: -103.239882 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -307.930094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.930094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.946911 (E_RNA) where: Base-Base interactions energy: -202.271 where: short stacking energy: -111.366 Base-Backbone interact. energy: -0.281 local terms energy: -105.395137 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -287.265553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.265553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.587885 (E_RNA) where: Base-Base interactions energy: -180.286 where: short stacking energy: -91.566 Base-Backbone interact. energy: -0.073 local terms energy: -107.228138 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -289.191909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.191909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.438243 (E_RNA) where: Base-Base interactions energy: -189.194 where: short stacking energy: -101.767 Base-Backbone interact. energy: -0.304 local terms energy: -99.940165 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -32.580 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: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -273.947098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.947098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.147605 (E_RNA) where: Base-Base interactions energy: -177.755 where: short stacking energy: -91.988 Base-Backbone interact. energy: -1.447 local terms energy: -94.946044 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -20.729 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: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -267.027442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.027442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.697436 (E_RNA) where: Base-Base interactions energy: -171.287 where: short stacking energy: -97.632 Base-Backbone interact. energy: -0.265 local terms energy: -96.145880 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -264.316009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.316009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.466932 (E_RNA) where: Base-Base interactions energy: -165.525 where: short stacking energy: -80.297 Base-Backbone interact. energy: -0.314 local terms energy: -98.628422 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -219.397462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.397462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.108970 (E_RNA) where: Base-Base interactions energy: -132.955 where: short stacking energy: -70.247 Base-Backbone interact. energy: -0.199 local terms energy: -87.954676 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -332.465516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.465516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.580955 (E_RNA) where: Base-Base interactions energy: -215.556 where: short stacking energy: -123.442 Base-Backbone interact. energy: -1.150 local terms energy: -115.874709 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -31.251 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: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -303.736354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.736354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.878734 (E_RNA) where: Base-Base interactions energy: -206.464 where: short stacking energy: -114.779 Base-Backbone interact. energy: -0.439 local terms energy: -96.976465 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -29.733 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: 289 Temperature: 1.000000 Total energy: -307.448370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.448370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.610237 (E_RNA) where: Base-Base interactions energy: -200.701 where: short stacking energy: -115.887 Base-Backbone interact. energy: -0.608 local terms energy: -106.301194 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -30.769 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: 289 Temperature: 1.050000 Total energy: -290.897087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.897087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.234415 (E_RNA) where: Base-Base interactions energy: -188.086 where: short stacking energy: -101.490 Base-Backbone interact. energy: -0.027 local terms energy: -104.121903 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -294.344703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.344703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.714706 (E_RNA) where: Base-Base interactions energy: -195.457 where: short stacking energy: -105.608 Base-Backbone interact. energy: -0.185 local terms energy: -99.072120 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -24.738 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: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -274.265018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.265018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.502375 (E_RNA) where: Base-Base interactions energy: -176.287 where: short stacking energy: -93.453 Base-Backbone interact. energy: -0.703 local terms energy: -97.512280 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -277.109247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.109247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.246961 (E_RNA) where: Base-Base interactions energy: -176.641 where: short stacking energy: -93.541 Base-Backbone interact. energy: -1.064 local terms energy: -99.541963 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -252.823319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.823319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.937608 (E_RNA) where: Base-Base interactions energy: -167.679 where: short stacking energy: -76.537 Base-Backbone interact. energy: -1.014 local terms energy: -84.244505 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -14.961 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -265.870040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.870040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.188442 (E_RNA) where: Base-Base interactions energy: -166.755 where: short stacking energy: -90.554 Base-Backbone interact. energy: -0.104 local terms energy: -99.329719 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -20.388 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: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -253.195701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.195701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.366560 (E_RNA) where: Base-Base interactions energy: -162.913 where: short stacking energy: -84.870 Base-Backbone interact. energy: -0.494 local terms energy: -89.959771 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -321.622958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.622958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.646297 (E_RNA) where: Base-Base interactions energy: -213.957 where: short stacking energy: -125.947 Base-Backbone interact. energy: -0.935 local terms energy: -106.754160 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -312.731609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.731609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.892162 (E_RNA) where: Base-Base interactions energy: -204.902 where: short stacking energy: -116.602 Base-Backbone interact. energy: -0.586 local terms energy: -107.403832 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -318.339280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.339280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.577768 (E_RNA) where: Base-Base interactions energy: -214.029 where: short stacking energy: -120.681 Base-Backbone interact. energy: -0.186 local terms energy: -104.362166 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -27.975 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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -300.319597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.319597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.408000 (E_RNA) where: Base-Base interactions energy: -193.167 where: short stacking energy: -108.395 Base-Backbone interact. energy: -0.107 local terms energy: -107.133903 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -297.823129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.823129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.942619 (E_RNA) where: Base-Base interactions energy: -197.285 where: short stacking energy: -111.357 Base-Backbone interact. energy: -1.142 local terms energy: -99.516011 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -287.363361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.363361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.499624 (E_RNA) where: Base-Base interactions energy: -189.942 where: short stacking energy: -114.306 Base-Backbone interact. energy: 0.459 local terms energy: -98.016887 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -274.667472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.667472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.837221 (E_RNA) where: Base-Base interactions energy: -182.013 where: short stacking energy: -97.337 Base-Backbone interact. energy: 4.238 local terms energy: -97.061973 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -24.875 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: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -270.747181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.747181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.904690 (E_RNA) where: Base-Base interactions energy: -172.190 where: short stacking energy: -95.599 Base-Backbone interact. energy: -0.579 local terms energy: -98.135589 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -256.638435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.638435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.188562 (E_RNA) where: Base-Base interactions energy: -167.677 where: short stacking energy: -92.648 Base-Backbone interact. energy: -0.131 local terms energy: -89.380721 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -251.621274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.621274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.627612 (E_RNA) where: Base-Base interactions energy: -164.329 where: short stacking energy: -96.566 Base-Backbone interact. energy: -0.907 local terms energy: -87.391756 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -312.549299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.549299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800957 (E_RNA) where: Base-Base interactions energy: -207.005 where: short stacking energy: -110.300 Base-Backbone interact. energy: -0.217 local terms energy: -105.579123 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -28.254 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: 291 Temperature: 0.950000 Total energy: -305.210211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.210211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.291940 (E_RNA) where: Base-Base interactions energy: -196.807 where: short stacking energy: -112.934 Base-Backbone interact. energy: -0.575 local terms energy: -107.909637 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -27.587 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: 291 Temperature: 1.000000 Total energy: -316.725893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.725893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.381552 (E_RNA) where: Base-Base interactions energy: -208.085 where: short stacking energy: -120.348 Base-Backbone interact. energy: -0.075 local terms energy: -112.221676 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 3.656 (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: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -298.729401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.729401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.882035 (E_RNA) where: Base-Base interactions energy: -193.674 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.878 local terms energy: -104.330277 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -30.201 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: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -283.161000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.161000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.198971 (E_RNA) where: Base-Base interactions energy: -183.492 where: short stacking energy: -101.453 Base-Backbone interact. energy: -0.945 local terms energy: -98.762601 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -22.792 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: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -271.340266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.340266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.395078 (E_RNA) where: Base-Base interactions energy: -183.913 where: short stacking energy: -97.186 Base-Backbone interact. energy: -0.498 local terms energy: -86.983222 where: bonds (distance) C4'-P energy: -10.486 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -283.633450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.633450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.979343 (E_RNA) where: Base-Base interactions energy: -185.941 where: short stacking energy: -110.438 Base-Backbone interact. energy: -0.332 local terms energy: -97.707032 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -28.722 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: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -281.914525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.914525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.567791 (E_RNA) where: Base-Base interactions energy: -182.584 where: short stacking energy: -99.941 Base-Backbone interact. energy: -0.459 local terms energy: -99.524630 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -259.655708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.655708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.894148 (E_RNA) where: Base-Base interactions energy: -167.977 where: short stacking energy: -89.491 Base-Backbone interact. energy: -0.987 local terms energy: -90.929589 where: bonds (distance) C4'-P energy: -7.561 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -249.650321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.650321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.194881 (E_RNA) where: Base-Base interactions energy: -154.684 where: short stacking energy: -78.067 Base-Backbone interact. energy: -0.432 local terms energy: -95.078515 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -325.964157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.964157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.438185 (E_RNA) where: Base-Base interactions energy: -208.448 where: short stacking energy: -117.885 Base-Backbone interact. energy: -0.100 local terms energy: -117.890090 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -34.447 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: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -312.168577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.168577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.227551 (E_RNA) where: Base-Base interactions energy: -200.757 where: short stacking energy: -124.670 Base-Backbone interact. energy: -0.320 local terms energy: -111.150443 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -304.321714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.321714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.585793 (E_RNA) where: Base-Base interactions energy: -195.764 where: short stacking energy: -109.420 Base-Backbone interact. energy: -0.666 local terms energy: -108.155660 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -25.846 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: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -286.204944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.204944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.570219 (E_RNA) where: Base-Base interactions energy: -183.668 where: short stacking energy: -96.796 Base-Backbone interact. energy: -0.425 local terms energy: -106.478102 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 4.365 (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: 292 Temperature: 1.100000 Total energy: -278.909415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.909415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.163680 (E_RNA) where: Base-Base interactions energy: -179.880 where: short stacking energy: -104.520 Base-Backbone interact. energy: -0.178 local terms energy: -99.105924 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -26.989 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: 292 Temperature: 1.150000 Total energy: -278.457985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.457985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.521255 (E_RNA) where: Base-Base interactions energy: -180.376 where: short stacking energy: -99.231 Base-Backbone interact. energy: -0.256 local terms energy: -97.890011 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -22.656 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: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -275.843218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.843218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.851271 (E_RNA) where: Base-Base interactions energy: -179.920 where: short stacking energy: -103.083 Base-Backbone interact. energy: -1.259 local terms energy: -94.672143 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -29.712 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -259.991726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.991726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.238412 (E_RNA) where: Base-Base interactions energy: -171.667 where: short stacking energy: -84.476 Base-Backbone interact. energy: -0.707 local terms energy: -87.864786 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -21.751 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -266.988882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.988882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.357211 (E_RNA) where: Base-Base interactions energy: -172.196 where: short stacking energy: -89.643 Base-Backbone interact. energy: -0.752 local terms energy: -94.409756 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -266.731751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.731751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.100429 (E_RNA) where: Base-Base interactions energy: -175.344 where: short stacking energy: -89.483 Base-Backbone interact. energy: -0.553 local terms energy: -91.203600 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -323.969184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.969184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.059294 (E_RNA) where: Base-Base interactions energy: -208.456 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.079 local terms energy: -115.523793 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -306.970302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.970302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.049444 (E_RNA) where: Base-Base interactions energy: -197.240 where: short stacking energy: -113.339 Base-Backbone interact. energy: -0.118 local terms energy: -109.690947 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -311.186537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.186537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.271377 (E_RNA) where: Base-Base interactions energy: -199.862 where: short stacking energy: -114.882 Base-Backbone interact. energy: -0.750 local terms energy: -110.659360 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -31.243 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: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -295.325855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.325855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.344902 (E_RNA) where: Base-Base interactions energy: -203.500 where: short stacking energy: -111.776 Base-Backbone interact. energy: -1.785 local terms energy: -90.059913 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -285.737009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.737009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.267858 (E_RNA) where: Base-Base interactions energy: -186.551 where: short stacking energy: -106.427 Base-Backbone interact. energy: 0.974 local terms energy: -103.691481 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -286.829781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.829781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.956846 (E_RNA) where: Base-Base interactions energy: -188.112 where: short stacking energy: -100.708 Base-Backbone interact. energy: -1.090 local terms energy: -97.755808 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -7.839 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -29.136 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: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -273.563553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.563553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.902254 (E_RNA) where: Base-Base interactions energy: -176.301 where: short stacking energy: -95.486 Base-Backbone interact. energy: -1.407 local terms energy: -96.194985 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -18.841 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: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -251.587865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.587865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.681814 (E_RNA) where: Base-Base interactions energy: -172.852 where: short stacking energy: -83.086 Base-Backbone interact. energy: -0.017 local terms energy: -78.812740 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -258.011819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.011819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.129485 (E_RNA) where: Base-Base interactions energy: -166.874 where: short stacking energy: -82.266 Base-Backbone interact. energy: -0.064 local terms energy: -91.191599 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -24.214 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: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -251.168917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.168917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.379730 (E_RNA) where: Base-Base interactions energy: -163.410 where: short stacking energy: -82.700 Base-Backbone interact. energy: -0.868 local terms energy: -87.102479 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -19.444 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: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -317.730350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.730350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.888260 (E_RNA) where: Base-Base interactions energy: -198.731 where: short stacking energy: -117.522 Base-Backbone interact. energy: -0.898 local terms energy: -118.259218 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -32.931 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -314.070485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.070485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.118799 (E_RNA) where: Base-Base interactions energy: -204.750 where: short stacking energy: -107.572 Base-Backbone interact. energy: -1.558 local terms energy: -107.811193 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -300.386097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.386097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.542980 (E_RNA) where: Base-Base interactions energy: -193.984 where: short stacking energy: -114.090 Base-Backbone interact. energy: -1.431 local terms energy: -105.128565 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -293.297511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.297511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.995148 (E_RNA) where: Base-Base interactions energy: -196.709 where: short stacking energy: -114.202 Base-Backbone interact. energy: -0.738 local terms energy: -96.548398 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -296.901687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.901687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.069396 (E_RNA) where: Base-Base interactions energy: -189.191 where: short stacking energy: -111.452 Base-Backbone interact. energy: -1.500 local terms energy: -106.377680 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -27.826 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: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -274.809663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.809663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.035578 (E_RNA) where: Base-Base interactions energy: -176.691 where: short stacking energy: -96.245 Base-Backbone interact. energy: -0.068 local terms energy: -102.277028 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -271.650521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.650521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.733306 (E_RNA) where: Base-Base interactions energy: -183.425 where: short stacking energy: -97.716 Base-Backbone interact. energy: -0.379 local terms energy: -87.929636 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -255.523651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.523651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.867146 (E_RNA) where: Base-Base interactions energy: -169.384 where: short stacking energy: -87.407 Base-Backbone interact. energy: -0.122 local terms energy: -86.360585 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -17.293 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: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -273.111784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.111784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.478682 (E_RNA) where: Base-Base interactions energy: -185.086 where: short stacking energy: -104.946 Base-Backbone interact. energy: -0.209 local terms energy: -88.183548 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -10.547 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -242.197405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.197405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.140076 (E_RNA) where: Base-Base interactions energy: -154.688 where: short stacking energy: -79.918 Base-Backbone interact. energy: -0.520 local terms energy: -87.932525 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -19.112 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: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -329.192484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.192484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.201722 (E_RNA) where: Base-Base interactions energy: -215.449 where: short stacking energy: -122.278 Base-Backbone interact. energy: -0.665 local terms energy: -113.088327 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -306.499688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.499688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.499688 (E_RNA) where: Base-Base interactions energy: -196.038 where: short stacking energy: -106.611 Base-Backbone interact. energy: -0.327 local terms energy: -110.134932 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -26.591 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: 295 Temperature: 1.000000 Total energy: -307.998264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.998264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.083714 (E_RNA) where: Base-Base interactions energy: -198.548 where: short stacking energy: -115.101 Base-Backbone interact. energy: -1.431 local terms energy: -108.104611 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -305.977573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.977573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.277634 (E_RNA) where: Base-Base interactions energy: -193.834 where: short stacking energy: -110.121 Base-Backbone interact. energy: -0.233 local terms energy: -112.209827 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -32.473 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: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -293.944702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.944702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.201298 (E_RNA) where: Base-Base interactions energy: -193.758 where: short stacking energy: -108.133 Base-Backbone interact. energy: -0.158 local terms energy: -100.284486 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -31.062 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: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -267.821112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.821112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.852380 (E_RNA) where: Base-Base interactions energy: -166.231 where: short stacking energy: -93.548 Base-Backbone interact. energy: -0.931 local terms energy: -100.690530 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -267.372842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.372842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.422702 (E_RNA) where: Base-Base interactions energy: -182.221 where: short stacking energy: -95.043 Base-Backbone interact. energy: -1.038 local terms energy: -89.163844 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -269.204699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.204699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.388551 (E_RNA) where: Base-Base interactions energy: -175.773 where: short stacking energy: -91.575 Base-Backbone interact. energy: 0.881 local terms energy: -94.496012 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -260.240480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.240480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.088409 (E_RNA) where: Base-Base interactions energy: -166.935 where: short stacking energy: -85.561 Base-Backbone interact. energy: -0.944 local terms energy: -93.209756 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -219.999870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.999870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.685544 (E_RNA) where: Base-Base interactions energy: -156.364 where: short stacking energy: -83.491 Base-Backbone interact. energy: 2.169 local terms energy: -71.491392 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 5.686 (S_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: 296 Temperature: 0.900000 Total energy: -303.917574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.917574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.967441 (E_RNA) where: Base-Base interactions energy: -199.723 where: short stacking energy: -104.146 Base-Backbone interact. energy: -1.940 local terms energy: -102.304268 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -308.581804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.581804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.662369 (E_RNA) where: Base-Base interactions energy: -201.480 where: short stacking energy: -115.095 Base-Backbone interact. energy: -0.909 local terms energy: -106.273729 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -308.562792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.562792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.733583 (E_RNA) where: Base-Base interactions energy: -203.183 where: short stacking energy: -116.241 Base-Backbone interact. energy: -0.257 local terms energy: -105.293672 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -26.716 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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -301.837659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.837659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.470683 (E_RNA) where: Base-Base interactions energy: -194.810 where: short stacking energy: -111.430 Base-Backbone interact. energy: -0.275 local terms energy: -107.385652 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -298.440000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.440000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.801988 (E_RNA) where: Base-Base interactions energy: -191.895 where: short stacking energy: -103.590 Base-Backbone interact. energy: -0.044 local terms energy: -106.862714 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -269.516396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.516396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.548595 (E_RNA) where: Base-Base interactions energy: -175.936 where: short stacking energy: -86.127 Base-Backbone interact. energy: 0.005 local terms energy: -93.617495 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -275.115904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.115904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.307222 (E_RNA) where: Base-Base interactions energy: -173.889 where: short stacking energy: -94.377 Base-Backbone interact. energy: -0.746 local terms energy: -100.672556 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -27.771 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: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -255.565380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.565380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.064327 (E_RNA) where: Base-Base interactions energy: -168.205 where: short stacking energy: -80.807 Base-Backbone interact. energy: -0.419 local terms energy: -89.440275 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -264.313838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.313838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.757031 (E_RNA) where: Base-Base interactions energy: -191.323 where: short stacking energy: -99.298 Base-Backbone interact. energy: -0.077 local terms energy: -73.356897 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -7.462 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -245.275793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.275793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.785642 (E_RNA) where: Base-Base interactions energy: -171.511 where: short stacking energy: -97.226 Base-Backbone interact. energy: -0.240 local terms energy: -74.034569 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -313.398178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.398178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.519754 (E_RNA) where: Base-Base interactions energy: -197.367 where: short stacking energy: -113.520 Base-Backbone interact. energy: -0.785 local terms energy: -115.367925 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -31.663 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: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -322.892436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.892436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.022250 (E_RNA) where: Base-Base interactions energy: -208.995 where: short stacking energy: -117.159 Base-Backbone interact. energy: -0.801 local terms energy: -113.226357 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -31.046 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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -308.183749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.183749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.254241 (E_RNA) where: Base-Base interactions energy: -201.816 where: short stacking energy: -113.435 Base-Backbone interact. energy: -1.368 local terms energy: -105.070380 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -303.464581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.464581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.644118 (E_RNA) where: Base-Base interactions energy: -194.223 where: short stacking energy: -106.091 Base-Backbone interact. energy: -0.597 local terms energy: -108.823997 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -31.639 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: 297 Temperature: 1.100000 Total energy: -299.703600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.703600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.868415 (E_RNA) where: Base-Base interactions energy: -198.336 where: short stacking energy: -108.785 Base-Backbone interact. energy: -0.289 local terms energy: -101.242869 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -280.178515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.178515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.718437 (E_RNA) where: Base-Base interactions energy: -183.130 where: short stacking energy: -99.410 Base-Backbone interact. energy: -1.019 local terms energy: -96.569405 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -26.907 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -278.193465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.193465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.588628 (E_RNA) where: Base-Base interactions energy: -184.446 where: short stacking energy: -101.698 Base-Backbone interact. energy: -0.057 local terms energy: -94.085531 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -272.889313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.889313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.098432 (E_RNA) where: Base-Base interactions energy: -176.822 where: short stacking energy: -102.492 Base-Backbone interact. energy: -0.303 local terms energy: -95.973412 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -278.811371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.811371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.029922 (E_RNA) where: Base-Base interactions energy: -184.426 where: short stacking energy: -103.828 Base-Backbone interact. energy: -0.027 local terms energy: -94.576718 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -27.778 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: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -258.204796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.204796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.631310 (E_RNA) where: Base-Base interactions energy: -180.906 where: short stacking energy: -90.837 Base-Backbone interact. energy: 0.149 local terms energy: -77.874392 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -325.642620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.642620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.837910 (E_RNA) where: Base-Base interactions energy: -210.126 where: short stacking energy: -121.467 Base-Backbone interact. energy: -0.207 local terms energy: -115.505039 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -29.564 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: 298 Temperature: 0.950000 Total energy: -308.920675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.920675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.458828 (E_RNA) where: Base-Base interactions energy: -197.778 where: short stacking energy: -112.301 Base-Backbone interact. energy: -0.901 local terms energy: -110.779260 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -295.732442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.732442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.130299 (E_RNA) where: Base-Base interactions energy: -195.357 where: short stacking energy: -116.140 Base-Backbone interact. energy: 0.772 local terms energy: -101.545328 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -27.719 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: 298 Temperature: 1.050000 Total energy: -298.594863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.594863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.661389 (E_RNA) where: Base-Base interactions energy: -204.512 where: short stacking energy: -108.394 Base-Backbone interact. energy: -1.618 local terms energy: -92.531147 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -26.417 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: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -299.099287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.099287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.239253 (E_RNA) where: Base-Base interactions energy: -194.251 where: short stacking energy: -112.491 Base-Backbone interact. energy: -0.666 local terms energy: -104.322201 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -297.935584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.935584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.952527 (E_RNA) where: Base-Base interactions energy: -193.431 where: short stacking energy: -106.637 Base-Backbone interact. energy: -0.817 local terms energy: -103.704151 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -27.730 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: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -270.130678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.130678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.317380 (E_RNA) where: Base-Base interactions energy: -179.096 where: short stacking energy: -95.744 Base-Backbone interact. energy: -0.720 local terms energy: -90.500985 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -21.470 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: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -255.279906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.279906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.991374 (E_RNA) where: Base-Base interactions energy: -158.434 where: short stacking energy: -88.879 Base-Backbone interact. energy: -0.897 local terms energy: -96.659952 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -26.156 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: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -257.747209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.747209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.823190 (E_RNA) where: Base-Base interactions energy: -176.253 where: short stacking energy: -90.333 Base-Backbone interact. energy: -0.702 local terms energy: -80.868155 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -258.664865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.664865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.082632 (E_RNA) where: Base-Base interactions energy: -168.132 where: short stacking energy: -89.550 Base-Backbone interact. energy: -0.282 local terms energy: -90.668437 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -21.371 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: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -333.649475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.649475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.059445 (E_RNA) where: Base-Base interactions energy: -221.289 where: short stacking energy: -123.217 Base-Backbone interact. energy: -0.298 local terms energy: -112.472828 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -30.427 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: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -299.855399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.855399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.015578 (E_RNA) where: Base-Base interactions energy: -192.162 where: short stacking energy: -99.613 Base-Backbone interact. energy: -1.631 local terms energy: -106.222880 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -26.005 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: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -300.231663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.231663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.390875 (E_RNA) where: Base-Base interactions energy: -192.803 where: short stacking energy: -111.724 Base-Backbone interact. energy: -0.518 local terms energy: -107.069640 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -301.285127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.285127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.302911 (E_RNA) where: Base-Base interactions energy: -197.085 where: short stacking energy: -111.287 Base-Backbone interact. energy: -0.470 local terms energy: -103.748253 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -295.635562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.635562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.125163 (E_RNA) where: Base-Base interactions energy: -187.309 where: short stacking energy: -97.897 Base-Backbone interact. energy: -0.683 local terms energy: -108.133206 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -26.591 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -274.320222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.320222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.378127 (E_RNA) where: Base-Base interactions energy: -178.076 where: short stacking energy: -92.110 Base-Backbone interact. energy: -0.733 local terms energy: -95.568675 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -278.394628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.394628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.608550 (E_RNA) where: Base-Base interactions energy: -181.693 where: short stacking energy: -100.354 Base-Backbone interact. energy: 0.149 local terms energy: -97.064329 where: bonds (distance) C4'-P energy: -9.582 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -29.690 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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -264.266684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.266684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.862373 (E_RNA) where: Base-Base interactions energy: -174.582 where: short stacking energy: -91.466 Base-Backbone interact. energy: -0.653 local terms energy: -91.627018 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -25.708 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: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -260.468083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.468083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.839120 (E_RNA) where: Base-Base interactions energy: -174.646 where: short stacking energy: -94.559 Base-Backbone interact. energy: -2.292 local terms energy: -83.901384 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -25.725 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: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -235.972761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.972761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.201808 (E_RNA) where: Base-Base interactions energy: -150.482 where: short stacking energy: -80.089 Base-Backbone interact. energy: -0.106 local terms energy: -85.614121 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -325.863230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.863230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.977195 (E_RNA) where: Base-Base interactions energy: -220.226 where: short stacking energy: -121.465 Base-Backbone interact. energy: -0.122 local terms energy: -105.628585 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -26.555 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: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -304.291692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.291692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.302198 (E_RNA) where: Base-Base interactions energy: -204.475 where: short stacking energy: -119.537 Base-Backbone interact. energy: -0.265 local terms energy: -99.561859 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -302.618469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.618469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.658756 (E_RNA) where: Base-Base interactions energy: -202.007 where: short stacking energy: -112.530 Base-Backbone interact. energy: -0.428 local terms energy: -100.223690 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -286.293240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.293240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.432929 (E_RNA) where: Base-Base interactions energy: -186.132 where: short stacking energy: -100.776 Base-Backbone interact. energy: -0.921 local terms energy: -99.380552 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -286.595740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.595740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.154097 (E_RNA) where: Base-Base interactions energy: -182.832 where: short stacking energy: -103.408 Base-Backbone interact. energy: -0.012 local terms energy: -104.309778 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -26.349 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: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -284.894543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.894543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.107582 (E_RNA) where: Base-Base interactions energy: -186.463 where: short stacking energy: -100.176 Base-Backbone interact. energy: -1.265 local terms energy: -97.379178 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -29.524 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: 300 Temperature: 1.200000 Total energy: -281.107140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.107140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.177608 (E_RNA) where: Base-Base interactions energy: -179.909 where: short stacking energy: -96.841 Base-Backbone interact. energy: -0.765 local terms energy: -100.503506 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -278.182708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.182708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.687830 (E_RNA) where: Base-Base interactions energy: -185.899 where: short stacking energy: -98.351 Base-Backbone interact. energy: -0.174 local terms energy: -92.614497 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -26.515 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: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -271.613362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.613362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.696703 (E_RNA) where: Base-Base interactions energy: -177.284 where: short stacking energy: -95.451 Base-Backbone interact. energy: -0.679 local terms energy: -93.734400 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -24.107 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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -258.268161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.268161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.481676 (E_RNA) where: Base-Base interactions energy: -168.130 where: short stacking energy: -88.762 Base-Backbone interact. energy: -0.720 local terms energy: -89.630896 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -324.862897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.862897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.681739 (E_RNA) where: Base-Base interactions energy: -211.093 where: short stacking energy: -127.570 Base-Backbone interact. energy: -0.023 local terms energy: -114.565140 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -314.457566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.457566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.283765 (E_RNA) where: Base-Base interactions energy: -209.569 where: short stacking energy: -115.541 Base-Backbone interact. energy: -0.148 local terms energy: -105.567535 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -301.822913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.822913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.975946 (E_RNA) where: Base-Base interactions energy: -195.669 where: short stacking energy: -110.389 Base-Backbone interact. energy: -0.013 local terms energy: -106.293885 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -27.113 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -310.611016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.611016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.736528 (E_RNA) where: Base-Base interactions energy: -197.600 where: short stacking energy: -119.293 Base-Backbone interact. energy: -0.413 local terms energy: -112.723325 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -284.184324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.184324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.296217 (E_RNA) where: Base-Base interactions energy: -188.031 where: short stacking energy: -106.373 Base-Backbone interact. energy: -0.013 local terms energy: -96.251983 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -26.971 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: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -284.865635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.865635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.972327 (E_RNA) where: Base-Base interactions energy: -189.731 where: short stacking energy: -110.169 Base-Backbone interact. energy: -0.052 local terms energy: -95.189643 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -278.051875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.051875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.132424 (E_RNA) where: Base-Base interactions energy: -179.725 where: short stacking energy: -100.856 Base-Backbone interact. energy: -0.432 local terms energy: -97.975168 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -23.492 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: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -267.149567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.149567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.291766 (E_RNA) where: Base-Base interactions energy: -183.052 where: short stacking energy: -102.499 Base-Backbone interact. energy: -1.461 local terms energy: -82.778538 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -256.225810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.225810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.014097 (E_RNA) where: Base-Base interactions energy: -165.518 where: short stacking energy: -88.766 Base-Backbone interact. energy: 1.790 local terms energy: -93.285951 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -253.470194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.470194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.694977 (E_RNA) where: Base-Base interactions energy: -164.484 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.480 local terms energy: -88.730954 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -322.923360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.923360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.110322 (E_RNA) where: Base-Base interactions energy: -217.075 where: short stacking energy: -107.998 Base-Backbone interact. energy: -0.597 local terms energy: -107.438442 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -312.569690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.569690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.622401 (E_RNA) where: Base-Base interactions energy: -202.320 where: short stacking energy: -121.878 Base-Backbone interact. energy: 1.073 local terms energy: -111.375473 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -313.188821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.188821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.588643 (E_RNA) where: Base-Base interactions energy: -202.747 where: short stacking energy: -116.104 Base-Backbone interact. energy: -0.012 local terms energy: -110.829413 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -302.358770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.358770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.358770 (E_RNA) where: Base-Base interactions energy: -199.810 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.031 local terms energy: -102.517328 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -277.104491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.104491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.277707 (E_RNA) where: Base-Base interactions energy: -179.554 where: short stacking energy: -100.007 Base-Backbone interact. energy: -0.569 local terms energy: -97.155081 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -282.764440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.764440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.916420 (E_RNA) where: Base-Base interactions energy: -186.335 where: short stacking energy: -101.312 Base-Backbone interact. energy: -1.411 local terms energy: -95.170467 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -26.882 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: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -277.278814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.278814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.469095 (E_RNA) where: Base-Base interactions energy: -186.221 where: short stacking energy: -99.727 Base-Backbone interact. energy: 1.245 local terms energy: -92.492450 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -25.181 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: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -250.387476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.387476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.632612 (E_RNA) where: Base-Base interactions energy: -166.420 where: short stacking energy: -85.677 Base-Backbone interact. energy: -0.139 local terms energy: -84.073636 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -253.047831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.047831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.949506 (E_RNA) where: Base-Base interactions energy: -156.117 where: short stacking energy: -98.665 Base-Backbone interact. energy: 0.194 local terms energy: -98.026031 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -28.412 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: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -241.854355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.854355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.095887 (E_RNA) where: Base-Base interactions energy: -158.542 where: short stacking energy: -85.028 Base-Backbone interact. energy: 0.628 local terms energy: -84.182599 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -21.068 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: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -329.667075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.667075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.723749 (E_RNA) where: Base-Base interactions energy: -213.671 where: short stacking energy: -112.000 Base-Backbone interact. energy: -0.522 local terms energy: -115.530458 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -30.692 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: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -315.622970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.622970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.652874 (E_RNA) where: Base-Base interactions energy: -204.433 where: short stacking energy: -117.458 Base-Backbone interact. energy: -0.281 local terms energy: -110.939703 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -30.377 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -310.846464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.846464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.935378 (E_RNA) where: Base-Base interactions energy: -199.241 where: short stacking energy: -110.728 Base-Backbone interact. energy: -0.027 local terms energy: -111.667323 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -32.293 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: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -299.080552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.080552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.536785 (E_RNA) where: Base-Base interactions energy: -194.537 where: short stacking energy: -106.917 Base-Backbone interact. energy: -1.125 local terms energy: -103.875113 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -23.983 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: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -283.408261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.408261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.536163 (E_RNA) where: Base-Base interactions energy: -185.303 where: short stacking energy: -108.185 Base-Backbone interact. energy: -1.839 local terms energy: -96.394495 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -287.440369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.440369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.903288 (E_RNA) where: Base-Base interactions energy: -188.104 where: short stacking energy: -99.589 Base-Backbone interact. energy: 0.432 local terms energy: -100.230876 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -27.455 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: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -278.334368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.334368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.475022 (E_RNA) where: Base-Base interactions energy: -179.172 where: short stacking energy: -107.220 Base-Backbone interact. energy: -0.741 local terms energy: -98.561976 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -276.418017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.418017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.055808 (E_RNA) where: Base-Base interactions energy: -178.248 where: short stacking energy: -99.715 Base-Backbone interact. energy: -0.741 local terms energy: -98.067124 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -257.651641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.651641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.902424 (E_RNA) where: Base-Base interactions energy: -169.743 where: short stacking energy: -91.585 Base-Backbone interact. energy: -0.504 local terms energy: -87.655732 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -22.441 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: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -254.937871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.937871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.278594 (E_RNA) where: Base-Base interactions energy: -165.717 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.284 local terms energy: -89.277200 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -24.679 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: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -323.769913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.964129 (E_RNA) where: Base-Base interactions energy: -211.126 where: short stacking energy: -118.850 Base-Backbone interact. energy: -0.089 local terms energy: -112.748934 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -30.386 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: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -312.462635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.462635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.512291 (E_RNA) where: Base-Base interactions energy: -208.365 where: short stacking energy: -115.750 Base-Backbone interact. energy: -0.147 local terms energy: -103.999863 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -26.340 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: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -299.309137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.309137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.635473 (E_RNA) where: Base-Base interactions energy: -196.787 where: short stacking energy: -105.172 Base-Backbone interact. energy: 0.090 local terms energy: -102.938031 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -26.297 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: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -301.004671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.004671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.132831 (E_RNA) where: Base-Base interactions energy: -199.408 where: short stacking energy: -119.163 Base-Backbone interact. energy: -0.311 local terms energy: -101.414013 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -293.632954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.632954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.934595 (E_RNA) where: Base-Base interactions energy: -191.660 where: short stacking energy: -104.446 Base-Backbone interact. energy: -0.472 local terms energy: -101.802257 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -27.764 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: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -281.911120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.911120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.000535 (E_RNA) where: Base-Base interactions energy: -182.836 where: short stacking energy: -100.101 Base-Backbone interact. energy: -0.033 local terms energy: -99.131333 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -23.531 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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -282.107812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.107812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.278770 (E_RNA) where: Base-Base interactions energy: -184.034 where: short stacking energy: -96.636 Base-Backbone interact. energy: -1.016 local terms energy: -97.228712 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -255.413365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.413365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.625602 (E_RNA) where: Base-Base interactions energy: -172.066 where: short stacking energy: -91.704 Base-Backbone interact. energy: -0.429 local terms energy: -83.131249 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -265.646849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.646849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.119544 (E_RNA) where: Base-Base interactions energy: -176.889 where: short stacking energy: -97.599 Base-Backbone interact. energy: -0.672 local terms energy: -88.558688 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -28.933 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: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -244.454708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.454708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.704427 (E_RNA) where: Base-Base interactions energy: -151.506 where: short stacking energy: -72.078 Base-Backbone interact. energy: -0.089 local terms energy: -93.109460 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -20.994 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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -322.747881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.747881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.220659 (E_RNA) where: Base-Base interactions energy: -201.443 where: short stacking energy: -115.355 Base-Backbone interact. energy: -0.615 local terms energy: -121.163049 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -31.407 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: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -319.065717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.065717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.688872 (E_RNA) where: Base-Base interactions energy: -209.437 where: short stacking energy: -112.178 Base-Backbone interact. energy: -0.838 local terms energy: -109.414549 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -30.455 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: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -299.149255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.149255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.594473 (E_RNA) where: Base-Base interactions energy: -197.658 where: short stacking energy: -113.070 Base-Backbone interact. energy: -0.594 local terms energy: -104.342596 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 3.445 (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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -287.872228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.872228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.090683 (E_RNA) where: Base-Base interactions energy: -181.535 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.728 local terms energy: -105.827188 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -26.456 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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -287.022732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.022732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.397020 (E_RNA) where: Base-Base interactions energy: -181.037 where: short stacking energy: -101.358 Base-Backbone interact. energy: -0.021 local terms energy: -106.338869 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -269.765251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.765251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.057448 (E_RNA) where: Base-Base interactions energy: -170.526 where: short stacking energy: -97.331 Base-Backbone interact. energy: -0.063 local terms energy: -99.468900 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -274.099168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.099168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.252766 (E_RNA) where: Base-Base interactions energy: -181.034 where: short stacking energy: -106.456 Base-Backbone interact. energy: -2.052 local terms energy: -91.167008 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -280.499180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.499180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.894568 (E_RNA) where: Base-Base interactions energy: -181.484 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.730 local terms energy: -98.680945 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -267.433864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.433864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.851658 (E_RNA) where: Base-Base interactions energy: -176.667 where: short stacking energy: -99.828 Base-Backbone interact. energy: -0.432 local terms energy: -93.752683 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -245.551811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.551811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.078290 (E_RNA) where: Base-Base interactions energy: -165.458 where: short stacking energy: -94.961 Base-Backbone interact. energy: -0.495 local terms energy: -80.125831 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -4.288 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -316.809614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.809614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.002874 (E_RNA) where: Base-Base interactions energy: -198.728 where: short stacking energy: -109.191 Base-Backbone interact. energy: -0.847 local terms energy: -117.428670 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -34.426 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: 306 Temperature: 0.950000 Total energy: -303.638850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.638850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.705176 (E_RNA) where: Base-Base interactions energy: -195.762 where: short stacking energy: -109.520 Base-Backbone interact. energy: 0.364 local terms energy: -108.306820 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -26.491 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -291.647111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.647111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.719039 (E_RNA) where: Base-Base interactions energy: -198.584 where: short stacking energy: -112.748 Base-Backbone interact. energy: -0.241 local terms energy: -92.894584 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -291.631283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.631283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.771183 (E_RNA) where: Base-Base interactions energy: -191.197 where: short stacking energy: -109.602 Base-Backbone interact. energy: -0.198 local terms energy: -100.376773 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -318.952573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.952573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.461905 (E_RNA) where: Base-Base interactions energy: -206.439 where: short stacking energy: -118.716 Base-Backbone interact. energy: -0.576 local terms energy: -113.447219 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -284.811626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.811626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.577354 (E_RNA) where: Base-Base interactions energy: -190.007 where: short stacking energy: -105.171 Base-Backbone interact. energy: -0.039 local terms energy: -95.531130 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -279.171303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.171303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.258026 (E_RNA) where: Base-Base interactions energy: -180.130 where: short stacking energy: -99.830 Base-Backbone interact. energy: -0.004 local terms energy: -99.124122 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -263.000088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.000088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.179886 (E_RNA) where: Base-Base interactions energy: -161.246 where: short stacking energy: -86.935 Base-Backbone interact. energy: -1.455 local terms energy: -100.479690 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -262.915816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.915816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.839343 (E_RNA) where: Base-Base interactions energy: -177.268 where: short stacking energy: -91.555 Base-Backbone interact. energy: -0.236 local terms energy: -90.335716 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -244.413772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.413772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.631533 (E_RNA) where: Base-Base interactions energy: -157.854 where: short stacking energy: -83.151 Base-Backbone interact. energy: -1.030 local terms energy: -85.748425 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -325.283775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.283775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.368393 (E_RNA) where: Base-Base interactions energy: -211.018 where: short stacking energy: -124.749 Base-Backbone interact. energy: -0.000 local terms energy: -114.349925 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -298.099260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.099260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.022598 (E_RNA) where: Base-Base interactions energy: -190.614 where: short stacking energy: -106.913 Base-Backbone interact. energy: -0.206 local terms energy: -108.202977 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -25.959 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: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -304.743296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.743296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.080563 (E_RNA) where: Base-Base interactions energy: -200.192 where: short stacking energy: -116.991 Base-Backbone interact. energy: 0.868 local terms energy: -105.756547 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -294.059642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.059642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.114742 (E_RNA) where: Base-Base interactions energy: -196.018 where: short stacking energy: -99.029 Base-Backbone interact. energy: -1.048 local terms energy: -97.048412 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -283.017399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.017399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.093468 (E_RNA) where: Base-Base interactions energy: -182.242 where: short stacking energy: -99.624 Base-Backbone interact. energy: -2.186 local terms energy: -98.665988 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -277.622865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.622865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.834689 (E_RNA) where: Base-Base interactions energy: -181.672 where: short stacking energy: -97.673 Base-Backbone interact. energy: -0.352 local terms energy: -95.809925 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -269.968736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.968736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.318147 (E_RNA) where: Base-Base interactions energy: -173.188 where: short stacking energy: -93.879 Base-Backbone interact. energy: -0.271 local terms energy: -96.859147 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -25.458 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -257.266740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.266740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.629284 (E_RNA) where: Base-Base interactions energy: -160.406 where: short stacking energy: -83.828 Base-Backbone interact. energy: -2.075 local terms energy: -95.148209 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -245.872149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.872149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.079864 (E_RNA) where: Base-Base interactions energy: -164.760 where: short stacking energy: -77.537 Base-Backbone interact. energy: -0.512 local terms energy: -80.807505 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -13.773 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: 307 Temperature: 1.350000 Total energy: -255.731113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.731113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.922689 (E_RNA) where: Base-Base interactions energy: -169.044 where: short stacking energy: -82.639 Base-Backbone interact. energy: -0.073 local terms energy: -86.805835 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -321.972178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.972178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.789411 (E_RNA) where: Base-Base interactions energy: -209.284 where: short stacking energy: -109.698 Base-Backbone interact. energy: -3.528 local terms energy: -109.977736 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -306.807692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.807692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.873447 (E_RNA) where: Base-Base interactions energy: -198.742 where: short stacking energy: -111.423 Base-Backbone interact. energy: -0.600 local terms energy: -107.531199 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -26.773 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: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -301.364174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.364174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.639086 (E_RNA) where: Base-Base interactions energy: -196.030 where: short stacking energy: -103.272 Base-Backbone interact. energy: -0.002 local terms energy: -105.607709 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -294.887889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.887889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.049155 (E_RNA) where: Base-Base interactions energy: -194.757 where: short stacking energy: -101.022 Base-Backbone interact. energy: -0.135 local terms energy: -100.157675 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -288.183117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.183117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.413968 (E_RNA) where: Base-Base interactions energy: -185.466 where: short stacking energy: -109.372 Base-Backbone interact. energy: -0.396 local terms energy: -102.551504 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -281.521423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.521423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.741826 (E_RNA) where: Base-Base interactions energy: -183.991 where: short stacking energy: -102.622 Base-Backbone interact. energy: -0.008 local terms energy: -97.743405 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -25.940 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: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -274.505938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.505938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.673426 (E_RNA) where: Base-Base interactions energy: -184.275 where: short stacking energy: -101.353 Base-Backbone interact. energy: -1.589 local terms energy: -92.810115 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -258.362473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.362473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.441230 (E_RNA) where: Base-Base interactions energy: -168.528 where: short stacking energy: -86.601 Base-Backbone interact. energy: -2.257 local terms energy: -87.655734 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -248.676140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.676140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.103534 (E_RNA) where: Base-Base interactions energy: -161.167 where: short stacking energy: -79.096 Base-Backbone interact. energy: -0.811 local terms energy: -87.126224 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -265.252638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.252638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.687705 (E_RNA) where: Base-Base interactions energy: -175.908 where: short stacking energy: -95.787 Base-Backbone interact. energy: -0.074 local terms energy: -89.705836 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -23.841 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: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -319.777928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.777928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.803935 (E_RNA) where: Base-Base interactions energy: -206.206 where: short stacking energy: -118.892 Base-Backbone interact. energy: -0.593 local terms energy: -113.004957 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -308.024475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.024475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.101397 (E_RNA) where: Base-Base interactions energy: -201.686 where: short stacking energy: -112.056 Base-Backbone interact. energy: 0.063 local terms energy: -106.478183 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -27.156 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -309.101314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.101314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.446851 (E_RNA) where: Base-Base interactions energy: -201.237 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.758 local terms energy: -107.451721 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -27.615 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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -295.759508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.759508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.849528 (E_RNA) where: Base-Base interactions energy: -193.554 where: short stacking energy: -107.616 Base-Backbone interact. energy: -0.424 local terms energy: -101.871730 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -27.996 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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -292.807675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.807675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.225413 (E_RNA) where: Base-Base interactions energy: -187.091 where: short stacking energy: -90.598 Base-Backbone interact. energy: -0.268 local terms energy: -105.866152 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -23.490 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: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -286.702168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.702168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.582306 (E_RNA) where: Base-Base interactions energy: -188.209 where: short stacking energy: -96.448 Base-Backbone interact. energy: -0.856 local terms energy: -99.518050 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -258.727534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.727534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.496933 (E_RNA) where: Base-Base interactions energy: -166.356 where: short stacking energy: -87.966 Base-Backbone interact. energy: -0.691 local terms energy: -95.449402 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -259.544155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.544155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.944385 (E_RNA) where: Base-Base interactions energy: -172.602 where: short stacking energy: -95.581 Base-Backbone interact. energy: -0.456 local terms energy: -86.886210 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -18.035 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: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -257.490724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.490724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.729318 (E_RNA) where: Base-Base interactions energy: -167.595 where: short stacking energy: -84.436 Base-Backbone interact. energy: -0.277 local terms energy: -89.857187 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -236.532655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.532655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.907869 (E_RNA) where: Base-Base interactions energy: -150.816 where: short stacking energy: -75.007 Base-Backbone interact. energy: -0.062 local terms energy: -86.029229 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -325.614839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.614839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.817233 (E_RNA) where: Base-Base interactions energy: -214.682 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.148 local terms energy: -110.987076 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -31.461 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -306.010910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.010910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.010910 (E_RNA) where: Base-Base interactions energy: -201.006 where: short stacking energy: -112.526 Base-Backbone interact. energy: -0.792 local terms energy: -104.213495 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -289.932396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.932396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.128433 (E_RNA) where: Base-Base interactions energy: -195.101 where: short stacking energy: -105.541 Base-Backbone interact. energy: -0.749 local terms energy: -94.278602 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -21.574 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: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -291.974600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.974600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.011596 (E_RNA) where: Base-Base interactions energy: -194.879 where: short stacking energy: -104.065 Base-Backbone interact. energy: -0.019 local terms energy: -97.113370 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -25.781 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: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -288.073412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.073412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.165351 (E_RNA) where: Base-Base interactions energy: -184.418 where: short stacking energy: -107.139 Base-Backbone interact. energy: -0.292 local terms energy: -103.455624 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -27.869 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: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -274.026836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.026836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.032053 (E_RNA) where: Base-Base interactions energy: -192.652 where: short stacking energy: -104.413 Base-Backbone interact. energy: -0.252 local terms energy: -81.128298 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -22.432 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: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -281.029900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.029900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.117307 (E_RNA) where: Base-Base interactions energy: -185.215 where: short stacking energy: -103.595 Base-Backbone interact. energy: -0.040 local terms energy: -95.862811 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -261.984162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.984162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.006141 (E_RNA) where: Base-Base interactions energy: -172.272 where: short stacking energy: -94.786 Base-Backbone interact. energy: -0.576 local terms energy: -89.157627 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -27.127 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: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -269.621013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.621013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.621013 (E_RNA) where: Base-Base interactions energy: -180.140 where: short stacking energy: -93.126 Base-Backbone interact. energy: -1.384 local terms energy: -88.096658 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -252.291206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.291206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.926759 (E_RNA) where: Base-Base interactions energy: -161.752 where: short stacking energy: -88.229 Base-Backbone interact. energy: -0.088 local terms energy: -91.087392 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -20.024 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: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -317.331851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.331851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.509873 (E_RNA) where: Base-Base interactions energy: -207.003 where: short stacking energy: -109.119 Base-Backbone interact. energy: -0.430 local terms energy: -110.077762 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -311.431829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.431829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.511851 (E_RNA) where: Base-Base interactions energy: -203.984 where: short stacking energy: -110.600 Base-Backbone interact. energy: -0.020 local terms energy: -107.508270 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -24.043 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -303.575102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.575102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.698952 (E_RNA) where: Base-Base interactions energy: -199.444 where: short stacking energy: -109.710 Base-Backbone interact. energy: -0.002 local terms energy: -104.252793 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -28.896 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: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -313.647333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.647333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.715935 (E_RNA) where: Base-Base interactions energy: -204.147 where: short stacking energy: -112.429 Base-Backbone interact. energy: -0.289 local terms energy: -109.280097 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -288.596962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.596962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.686052 (E_RNA) where: Base-Base interactions energy: -189.377 where: short stacking energy: -100.613 Base-Backbone interact. energy: -0.523 local terms energy: -98.786750 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -25.666 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: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -283.242583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.242583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.412714 (E_RNA) where: Base-Base interactions energy: -188.777 where: short stacking energy: -98.340 Base-Backbone interact. energy: -0.003 local terms energy: -94.632665 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -275.219058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.219058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.322656 (E_RNA) where: Base-Base interactions energy: -179.839 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.287 local terms energy: -95.196923 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -26.071 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: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -267.493624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.493624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.269115 (E_RNA) where: Base-Base interactions energy: -173.070 where: short stacking energy: -102.723 Base-Backbone interact. energy: -0.071 local terms energy: -95.127826 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -26.410 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -268.000281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.000281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.271521 (E_RNA) where: Base-Base interactions energy: -168.531 where: short stacking energy: -97.870 Base-Backbone interact. energy: -0.531 local terms energy: -99.209561 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -20.492 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: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -227.246383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.246383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.634480 (E_RNA) where: Base-Base interactions energy: -150.221 where: short stacking energy: -72.584 Base-Backbone interact. energy: -0.175 local terms energy: -77.239216 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -317.875408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.875408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.963739 (E_RNA) where: Base-Base interactions energy: -202.214 where: short stacking energy: -120.467 Base-Backbone interact. energy: -1.273 local terms energy: -114.475983 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -300.845671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.845671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.996114 (E_RNA) where: Base-Base interactions energy: -192.155 where: short stacking energy: -100.914 Base-Backbone interact. energy: -0.658 local terms energy: -108.182828 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -303.172108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.172108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.386610 (E_RNA) where: Base-Base interactions energy: -190.724 where: short stacking energy: -106.556 Base-Backbone interact. energy: -1.337 local terms energy: -111.325597 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -307.756197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.756197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.883264 (E_RNA) where: Base-Base interactions energy: -196.370 where: short stacking energy: -108.270 Base-Backbone interact. energy: -0.532 local terms energy: -110.981197 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -29.626 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: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -276.315597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.315597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.564111 (E_RNA) where: Base-Base interactions energy: -170.852 where: short stacking energy: -95.890 Base-Backbone interact. energy: -1.150 local terms energy: -104.562224 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -24.062 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: 312 Temperature: 1.150000 Total energy: -290.294842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.294842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.496837 (E_RNA) where: Base-Base interactions energy: -181.182 where: short stacking energy: -100.006 Base-Backbone interact. energy: -0.368 local terms energy: -108.946530 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -28.316 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: 312 Temperature: 1.200000 Total energy: -270.696033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.696033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.805769 (E_RNA) where: Base-Base interactions energy: -176.630 where: short stacking energy: -90.416 Base-Backbone interact. energy: -0.218 local terms energy: -93.957381 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -260.942094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.942094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.327139 (E_RNA) where: Base-Base interactions energy: -169.345 where: short stacking energy: -91.517 Base-Backbone interact. energy: -0.611 local terms energy: -91.371678 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -249.458724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.458724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.511913 (E_RNA) where: Base-Base interactions energy: -164.673 where: short stacking energy: -88.008 Base-Backbone interact. energy: 0.761 local terms energy: -85.599529 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -206.322085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.322085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.194578 (E_RNA) where: Base-Base interactions energy: -134.356 where: short stacking energy: -73.653 Base-Backbone interact. energy: -0.278 local terms energy: -75.561301 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 3.872 (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: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -311.695363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.695363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.862459 (E_RNA) where: Base-Base interactions energy: -204.939 where: short stacking energy: -114.201 Base-Backbone interact. energy: -0.122 local terms energy: -106.800624 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -28.312 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: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -308.436370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.436370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.537859 (E_RNA) where: Base-Base interactions energy: -195.172 where: short stacking energy: -112.601 Base-Backbone interact. energy: -1.075 local terms energy: -112.290933 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -28.651 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: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -316.724885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.724885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.051877 (E_RNA) where: Base-Base interactions energy: -202.239 where: short stacking energy: -111.082 Base-Backbone interact. energy: -1.065 local terms energy: -113.748161 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -303.480081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.480081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.670833 (E_RNA) where: Base-Base interactions energy: -192.751 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.632 local terms energy: -110.287501 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -30.504 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: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -280.232426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.232426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.443668 (E_RNA) where: Base-Base interactions energy: -178.859 where: short stacking energy: -95.293 Base-Backbone interact. energy: -0.340 local terms energy: -101.244257 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -280.681472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.681472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.304144 (E_RNA) where: Base-Base interactions energy: -185.056 where: short stacking energy: -105.839 Base-Backbone interact. energy: -0.379 local terms energy: -95.869120 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -274.181751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.181751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.904405 (E_RNA) where: Base-Base interactions energy: -178.494 where: short stacking energy: -91.513 Base-Backbone interact. energy: -0.705 local terms energy: -95.705634 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -267.678730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.678730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.156552 (E_RNA) where: Base-Base interactions energy: -160.481 where: short stacking energy: -93.350 Base-Backbone interact. energy: -2.223 local terms energy: -105.451946 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -27.912 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: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -276.205678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.205678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.370473 (E_RNA) where: Base-Base interactions energy: -191.481 where: short stacking energy: -110.137 Base-Backbone interact. energy: -0.131 local terms energy: -84.758561 where: bonds (distance) C4'-P energy: -7.179 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -226.737732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.737732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.014363 (E_RNA) where: Base-Base interactions energy: -137.652 where: short stacking energy: -70.105 Base-Backbone interact. energy: -0.352 local terms energy: -90.009948 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -13.448 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -316.941933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.941933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.093946 (E_RNA) where: Base-Base interactions energy: -203.618 where: short stacking energy: -119.349 Base-Backbone interact. energy: -0.010 local terms energy: -113.466152 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -28.403 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: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -313.064707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.064707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.190141 (E_RNA) where: Base-Base interactions energy: -200.140 where: short stacking energy: -121.292 Base-Backbone interact. energy: 0.250 local terms energy: -113.300054 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -30.091 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -296.294200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.294200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.474860 (E_RNA) where: Base-Base interactions energy: -195.358 where: short stacking energy: -109.336 Base-Backbone interact. energy: -0.623 local terms energy: -100.493989 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -26.111 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -304.944184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.944184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.382848 (E_RNA) where: Base-Base interactions energy: -197.774 where: short stacking energy: -117.528 Base-Backbone interact. energy: -0.247 local terms energy: -107.361480 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -299.446736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.446736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.075788 (E_RNA) where: Base-Base interactions energy: -188.461 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.475 local terms energy: -111.140394 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -28.564 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -276.811312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.811312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.890399 (E_RNA) where: Base-Base interactions energy: -177.938 where: short stacking energy: -91.019 Base-Backbone interact. energy: -1.039 local terms energy: -97.913561 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -23.971 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: 314 Temperature: 1.200000 Total energy: -276.942386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.942386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.179841 (E_RNA) where: Base-Base interactions energy: -180.083 where: short stacking energy: -102.636 Base-Backbone interact. energy: 0.028 local terms energy: -97.124964 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -268.385819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.385819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.510921 (E_RNA) where: Base-Base interactions energy: -181.488 where: short stacking energy: -103.872 Base-Backbone interact. energy: -0.158 local terms energy: -86.864576 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -24.742 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: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -281.939596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.939596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.418678 (E_RNA) where: Base-Base interactions energy: -186.198 where: short stacking energy: -101.989 Base-Backbone interact. energy: 1.000 local terms energy: -97.220171 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -259.046219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.046219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.325900 (E_RNA) where: Base-Base interactions energy: -167.234 where: short stacking energy: -88.604 Base-Backbone interact. energy: -0.664 local terms energy: -91.428268 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -315.618351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.618351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.656579 (E_RNA) where: Base-Base interactions energy: -203.082 where: short stacking energy: -120.598 Base-Backbone interact. energy: -0.925 local terms energy: -111.649168 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -30.861 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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -309.250614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.250614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.315775 (E_RNA) where: Base-Base interactions energy: -200.795 where: short stacking energy: -105.037 Base-Backbone interact. energy: -1.058 local terms energy: -107.463250 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -301.406090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.406090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.535667 (E_RNA) where: Base-Base interactions energy: -200.146 where: short stacking energy: -114.961 Base-Backbone interact. energy: 0.597 local terms energy: -101.986733 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -296.290857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.290857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.400646 (E_RNA) where: Base-Base interactions energy: -191.135 where: short stacking energy: -100.115 Base-Backbone interact. energy: -1.007 local terms energy: -104.258847 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -30.409 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: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -291.663014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.663014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.179728 (E_RNA) where: Base-Base interactions energy: -190.484 where: short stacking energy: -106.206 Base-Backbone interact. energy: -0.862 local terms energy: -100.834127 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -29.959 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -290.685663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.685663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.942866 (E_RNA) where: Base-Base interactions energy: -182.461 where: short stacking energy: -99.820 Base-Backbone interact. energy: -0.418 local terms energy: -108.064013 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -278.317663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.317663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.320475 (E_RNA) where: Base-Base interactions energy: -179.921 where: short stacking energy: -101.083 Base-Backbone interact. energy: -0.155 local terms energy: -98.244434 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -281.767242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.767242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.844260 (E_RNA) where: Base-Base interactions energy: -184.936 where: short stacking energy: -97.919 Base-Backbone interact. energy: -0.020 local terms energy: -96.888713 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -25.571 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: 315 Temperature: 1.300000 Total energy: -251.523051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.523051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.520400 (E_RNA) where: Base-Base interactions energy: -165.839 where: short stacking energy: -89.051 Base-Backbone interact. energy: 1.272 local terms energy: -87.953065 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -253.494296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.494296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.040563 (E_RNA) where: Base-Base interactions energy: -165.232 where: short stacking energy: -84.091 Base-Backbone interact. energy: 1.271 local terms energy: -90.079524 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -20.105 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -304.533295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.533295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.552079 (E_RNA) where: Base-Base interactions energy: -194.526 where: short stacking energy: -109.679 Base-Backbone interact. energy: -0.100 local terms energy: -109.925473 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -26.674 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -312.103832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.103832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.256212 (E_RNA) where: Base-Base interactions energy: -207.043 where: short stacking energy: -122.641 Base-Backbone interact. energy: -0.006 local terms energy: -105.207935 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -31.070 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -290.641432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.641432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.830071 (E_RNA) where: Base-Base interactions energy: -188.460 where: short stacking energy: -96.541 Base-Backbone interact. energy: -0.173 local terms energy: -102.197166 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -299.179652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.179652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.245755 (E_RNA) where: Base-Base interactions energy: -190.605 where: short stacking energy: -102.119 Base-Backbone interact. energy: -0.940 local terms energy: -107.700659 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -285.390596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.390596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.511607 (E_RNA) where: Base-Base interactions energy: -189.546 where: short stacking energy: -98.624 Base-Backbone interact. energy: -0.253 local terms energy: -95.712582 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -274.930897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.930897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.318217 (E_RNA) where: Base-Base interactions energy: -180.539 where: short stacking energy: -96.898 Base-Backbone interact. energy: -0.504 local terms energy: -94.275789 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -265.743877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.743877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.924498 (E_RNA) where: Base-Base interactions energy: -171.358 where: short stacking energy: -91.892 Base-Backbone interact. energy: -1.116 local terms energy: -93.451260 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -275.425432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.425432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.850058 (E_RNA) where: Base-Base interactions energy: -183.070 where: short stacking energy: -97.302 Base-Backbone interact. energy: -0.661 local terms energy: -92.119030 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -258.336735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.336735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.486828 (E_RNA) where: Base-Base interactions energy: -167.486 where: short stacking energy: -92.502 Base-Backbone interact. energy: -0.001 local terms energy: -90.999842 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -245.226167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.226167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.285777 (E_RNA) where: Base-Base interactions energy: -165.973 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.320 local terms energy: -78.992710 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -313.896463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.896463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.964949 (E_RNA) where: Base-Base interactions energy: -198.699 where: short stacking energy: -108.743 Base-Backbone interact. energy: -1.486 local terms energy: -113.780303 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -302.697375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.697375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.831677 (E_RNA) where: Base-Base interactions energy: -193.531 where: short stacking energy: -110.876 Base-Backbone interact. energy: -0.788 local terms energy: -108.512231 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -295.185652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.185652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.205778 (E_RNA) where: Base-Base interactions energy: -194.381 where: short stacking energy: -101.929 Base-Backbone interact. energy: -0.128 local terms energy: -100.697007 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -287.874669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.874669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.177280 (E_RNA) where: Base-Base interactions energy: -181.825 where: short stacking energy: -94.866 Base-Backbone interact. energy: -1.069 local terms energy: -105.283707 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -23.775 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: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -275.326714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.326714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.505390 (E_RNA) where: Base-Base interactions energy: -180.798 where: short stacking energy: -90.920 Base-Backbone interact. energy: 2.588 local terms energy: -97.295787 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -271.202105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.202105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.202105 (E_RNA) where: Base-Base interactions energy: -181.805 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.523 local terms energy: -88.874204 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -19.705 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: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -272.756575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.756575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.831869 (E_RNA) where: Base-Base interactions energy: -181.183 where: short stacking energy: -101.157 Base-Backbone interact. energy: -1.742 local terms energy: -89.907189 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -25.365 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: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -265.677991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.677991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.264030 (E_RNA) where: Base-Base interactions energy: -174.453 where: short stacking energy: -100.607 Base-Backbone interact. energy: -0.884 local terms energy: -90.927176 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -261.212390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.212390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.500409 (E_RNA) where: Base-Base interactions energy: -162.199 where: short stacking energy: -90.282 Base-Backbone interact. energy: -0.141 local terms energy: -99.160446 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -28.065 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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -245.973867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.973867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.072823 (E_RNA) where: Base-Base interactions energy: -161.316 where: short stacking energy: -85.115 Base-Backbone interact. energy: 0.076 local terms energy: -84.833556 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -321.881178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.881178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.431213 (E_RNA) where: Base-Base interactions energy: -207.343 where: short stacking energy: -118.135 Base-Backbone interact. energy: -0.909 local terms energy: -114.179079 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -309.743140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.743140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.120556 (E_RNA) where: Base-Base interactions energy: -197.201 where: short stacking energy: -113.314 Base-Backbone interact. energy: -0.218 local terms energy: -112.700964 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -299.657821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.657821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.981860 (E_RNA) where: Base-Base interactions energy: -191.741 where: short stacking energy: -111.688 Base-Backbone interact. energy: -0.763 local terms energy: -107.477943 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -289.122185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.122185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.185660 (E_RNA) where: Base-Base interactions energy: -194.379 where: short stacking energy: -100.567 Base-Backbone interact. energy: -1.329 local terms energy: -93.477906 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -27.225 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: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -286.046902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.046902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.071122 (E_RNA) where: Base-Base interactions energy: -189.448 where: short stacking energy: -102.879 Base-Backbone interact. energy: -0.484 local terms energy: -96.139792 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -28.716 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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -278.612571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.612571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.895056 (E_RNA) where: Base-Base interactions energy: -183.649 where: short stacking energy: -104.029 Base-Backbone interact. energy: -0.557 local terms energy: -94.688743 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -268.742148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.742148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.839103 (E_RNA) where: Base-Base interactions energy: -172.403 where: short stacking energy: -85.743 Base-Backbone interact. energy: -0.837 local terms energy: -95.599320 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -22.478 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: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -272.065550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.065550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.221574 (E_RNA) where: Base-Base interactions energy: -182.207 where: short stacking energy: -88.582 Base-Backbone interact. energy: -0.861 local terms energy: -89.154200 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -18.366 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: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -251.642958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.642958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.810372 (E_RNA) where: Base-Base interactions energy: -165.335 where: short stacking energy: -88.812 Base-Backbone interact. energy: -0.246 local terms energy: -86.229091 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -20.360 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: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -259.541931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.541931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.744792 (E_RNA) where: Base-Base interactions energy: -167.738 where: short stacking energy: -95.328 Base-Backbone interact. energy: -1.072 local terms energy: -90.933979 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -319.186946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.186946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.226659 (E_RNA) where: Base-Base interactions energy: -212.120 where: short stacking energy: -111.836 Base-Backbone interact. energy: -0.867 local terms energy: -106.239576 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -302.857896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.857896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.880692 (E_RNA) where: Base-Base interactions energy: -195.568 where: short stacking energy: -109.957 Base-Backbone interact. energy: -0.168 local terms energy: -107.144815 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -25.490 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -297.544265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.544265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.656739 (E_RNA) where: Base-Base interactions energy: -196.688 where: short stacking energy: -105.402 Base-Backbone interact. energy: -0.393 local terms energy: -100.576219 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -27.753 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -293.193897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.193897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.669639 (E_RNA) where: Base-Base interactions energy: -189.609 where: short stacking energy: -97.377 Base-Backbone interact. energy: 2.646 local terms energy: -106.706990 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -277.641537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.641537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.817132 (E_RNA) where: Base-Base interactions energy: -180.489 where: short stacking energy: -99.739 Base-Backbone interact. energy: -0.074 local terms energy: -98.254209 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -274.466757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.466757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.140279 (E_RNA) where: Base-Base interactions energy: -172.644 where: short stacking energy: -87.578 Base-Backbone interact. energy: -0.728 local terms energy: -101.768318 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -24.840 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: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -267.870656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.870656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.978088 (E_RNA) where: Base-Base interactions energy: -176.987 where: short stacking energy: -92.957 Base-Backbone interact. energy: -0.339 local terms energy: -90.651827 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -20.273 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: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -280.163014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.163014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.456066 (E_RNA) where: Base-Base interactions energy: -184.239 where: short stacking energy: -101.801 Base-Backbone interact. energy: -1.038 local terms energy: -95.178651 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -281.579234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.579234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.676649 (E_RNA) where: Base-Base interactions energy: -188.843 where: short stacking energy: -99.440 Base-Backbone interact. energy: -1.141 local terms energy: -91.692640 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -30.078 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: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -250.403131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.403131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.675510 (E_RNA) where: Base-Base interactions energy: -161.177 where: short stacking energy: -85.192 Base-Backbone interact. energy: -1.214 local terms energy: -88.284451 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -309.411329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.411329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.447697 (E_RNA) where: Base-Base interactions energy: -203.165 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.044 local terms energy: -106.237812 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -312.268292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.268292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.376048 (E_RNA) where: Base-Base interactions energy: -208.801 where: short stacking energy: -109.134 Base-Backbone interact. energy: -0.143 local terms energy: -103.431769 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -313.571798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.571798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.738200 (E_RNA) where: Base-Base interactions energy: -199.406 where: short stacking energy: -116.717 Base-Backbone interact. energy: -0.410 local terms energy: -113.922275 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -30.053 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -295.959833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.959833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.044511 (E_RNA) where: Base-Base interactions energy: -195.074 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.864 local terms energy: -100.107097 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -309.912204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.912204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.126406 (E_RNA) where: Base-Base interactions energy: -208.335 where: short stacking energy: -114.298 Base-Backbone interact. energy: -1.069 local terms energy: -100.722646 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -282.782982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.782982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.015440 (E_RNA) where: Base-Base interactions energy: -187.156 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.077 local terms energy: -95.782480 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -27.424 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: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -259.904789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.904789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.176266 (E_RNA) where: Base-Base interactions energy: -163.484 where: short stacking energy: -81.102 Base-Backbone interact. energy: -0.555 local terms energy: -96.137662 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -26.801 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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -264.794206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.794206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.873087 (E_RNA) where: Base-Base interactions energy: -174.432 where: short stacking energy: -90.191 Base-Backbone interact. energy: -0.766 local terms energy: -89.674612 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -23.536 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -261.698921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.698921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.168427 (E_RNA) where: Base-Base interactions energy: -176.783 where: short stacking energy: -101.541 Base-Backbone interact. energy: -0.038 local terms energy: -85.347483 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -24.696 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: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -261.998630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.998630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.098651 (E_RNA) where: Base-Base interactions energy: -172.291 where: short stacking energy: -91.253 Base-Backbone interact. energy: -1.353 local terms energy: -88.454561 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -311.212058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.212058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.310651 (E_RNA) where: Base-Base interactions energy: -200.582 where: short stacking energy: -112.905 Base-Backbone interact. energy: -0.681 local terms energy: -110.047780 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -311.463676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.463676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.560416 (E_RNA) where: Base-Base interactions energy: -197.673 where: short stacking energy: -114.312 Base-Backbone interact. energy: 0.347 local terms energy: -114.234049 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -307.003820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.003820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.581322 (E_RNA) where: Base-Base interactions energy: -194.316 where: short stacking energy: -109.190 Base-Backbone interact. energy: -0.002 local terms energy: -114.262806 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -314.552786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.552786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.803933 (E_RNA) where: Base-Base interactions energy: -210.457 where: short stacking energy: -116.419 Base-Backbone interact. energy: -2.084 local terms energy: -102.263423 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -286.314126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.314126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.840212 (E_RNA) where: Base-Base interactions energy: -189.386 where: short stacking energy: -102.683 Base-Backbone interact. energy: -1.570 local terms energy: -96.884001 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -287.739067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.739067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.827717 (E_RNA) where: Base-Base interactions energy: -188.575 where: short stacking energy: -103.419 Base-Backbone interact. energy: -0.492 local terms energy: -98.760812 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -28.259 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: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -281.811380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.811380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.037587 (E_RNA) where: Base-Base interactions energy: -180.018 where: short stacking energy: -96.237 Base-Backbone interact. energy: -0.416 local terms energy: -101.603669 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -273.514970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.514970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.855491 (E_RNA) where: Base-Base interactions energy: -174.079 where: short stacking energy: -94.182 Base-Backbone interact. energy: -0.734 local terms energy: -99.042419 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -269.878284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.878284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.227307 (E_RNA) where: Base-Base interactions energy: -170.685 where: short stacking energy: -95.234 Base-Backbone interact. energy: -0.027 local terms energy: -99.515439 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -23.812 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: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -255.238403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.238403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.706595 (E_RNA) where: Base-Base interactions energy: -167.162 where: short stacking energy: -81.301 Base-Backbone interact. energy: -0.224 local terms energy: -88.320634 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -317.335313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.335313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.480577 (E_RNA) where: Base-Base interactions energy: -202.030 where: short stacking energy: -123.448 Base-Backbone interact. energy: -0.289 local terms energy: -115.161910 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -30.449 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: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -330.278993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.278993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.886022 (E_RNA) where: Base-Base interactions energy: -216.771 where: short stacking energy: -126.779 Base-Backbone interact. energy: -0.041 local terms energy: -114.074332 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -30.723 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: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -311.727197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.727197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.890673 (E_RNA) where: Base-Base interactions energy: -201.935 where: short stacking energy: -118.967 Base-Backbone interact. energy: -0.611 local terms energy: -109.344334 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -30.605 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: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -306.672185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.672185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.838441 (E_RNA) where: Base-Base interactions energy: -197.098 where: short stacking energy: -107.439 Base-Backbone interact. energy: -0.050 local terms energy: -109.689913 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -30.002 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: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -279.958182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.958182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.071277 (E_RNA) where: Base-Base interactions energy: -181.940 where: short stacking energy: -97.775 Base-Backbone interact. energy: -0.382 local terms energy: -97.749346 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -278.959929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.959929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.100071 (E_RNA) where: Base-Base interactions energy: -179.920 where: short stacking energy: -98.156 Base-Backbone interact. energy: -0.006 local terms energy: -99.173924 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -276.295056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.295056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.470249 (E_RNA) where: Base-Base interactions energy: -184.411 where: short stacking energy: -103.130 Base-Backbone interact. energy: -0.489 local terms energy: -91.569737 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -27.364 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: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -276.149277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.149277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.559496 (E_RNA) where: Base-Base interactions energy: -185.829 where: short stacking energy: -107.190 Base-Backbone interact. energy: -0.461 local terms energy: -90.270106 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -272.455085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.455085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.820853 (E_RNA) where: Base-Base interactions energy: -170.470 where: short stacking energy: -95.063 Base-Backbone interact. energy: -0.149 local terms energy: -102.202387 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -268.376446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.376446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.506009 (E_RNA) where: Base-Base interactions energy: -179.761 where: short stacking energy: -96.370 Base-Backbone interact. energy: 0.969 local terms energy: -89.713902 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -323.378738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.378738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.478078 (E_RNA) where: Base-Base interactions energy: -208.639 where: short stacking energy: -120.062 Base-Backbone interact. energy: -0.005 local terms energy: -114.834322 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -25.720 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: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -313.213094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.213094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.444823 (E_RNA) where: Base-Base interactions energy: -202.425 where: short stacking energy: -111.022 Base-Backbone interact. energy: -0.506 local terms energy: -110.513905 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -298.718672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.718672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.045687 (E_RNA) where: Base-Base interactions energy: -198.381 where: short stacking energy: -108.847 Base-Backbone interact. energy: -0.916 local terms energy: -99.749586 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -291.311921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.311921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.568648 (E_RNA) where: Base-Base interactions energy: -186.167 where: short stacking energy: -113.040 Base-Backbone interact. energy: -0.103 local terms energy: -105.298875 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -298.580815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.580815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.702470 (E_RNA) where: Base-Base interactions energy: -192.320 where: short stacking energy: -101.900 Base-Backbone interact. energy: -1.288 local terms energy: -105.094172 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -23.894 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: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -282.109178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.109178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.602067 (E_RNA) where: Base-Base interactions energy: -179.196 where: short stacking energy: -97.969 Base-Backbone interact. energy: -0.145 local terms energy: -104.261029 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -267.072494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.072494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.601419 (E_RNA) where: Base-Base interactions energy: -173.824 where: short stacking energy: -89.664 Base-Backbone interact. energy: -0.098 local terms energy: -93.679116 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -17.629 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: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -269.785499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.785499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.893034 (E_RNA) where: Base-Base interactions energy: -185.234 where: short stacking energy: -105.355 Base-Backbone interact. energy: -0.457 local terms energy: -84.202408 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -26.847 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: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -260.872027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.872027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.094329 (E_RNA) where: Base-Base interactions energy: -170.171 where: short stacking energy: -93.044 Base-Backbone interact. energy: -0.663 local terms energy: -90.259851 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -261.398089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.398089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.675911 (E_RNA) where: Base-Base interactions energy: -169.945 where: short stacking energy: -92.241 Base-Backbone interact. energy: -0.101 local terms energy: -91.629787 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -320.677590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.677590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.875445 (E_RNA) where: Base-Base interactions energy: -207.602 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.497 local terms energy: -112.776853 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -27.674 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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -323.219827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.219827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.260469 (E_RNA) where: Base-Base interactions energy: -216.234 where: short stacking energy: -118.971 Base-Backbone interact. energy: -0.481 local terms energy: -106.544931 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -302.942862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.942862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.299037 (E_RNA) where: Base-Base interactions energy: -196.388 where: short stacking energy: -107.221 Base-Backbone interact. energy: -0.309 local terms energy: -106.601351 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -302.588612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.588612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.613594 (E_RNA) where: Base-Base interactions energy: -188.791 where: short stacking energy: -106.038 Base-Backbone interact. energy: -0.353 local terms energy: -115.469687 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -291.980112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.980112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.174362 (E_RNA) where: Base-Base interactions energy: -194.902 where: short stacking energy: -112.043 Base-Backbone interact. energy: -0.004 local terms energy: -97.267839 where: bonds (distance) C4'-P energy: -9.910 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -27.264 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -278.818054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.818054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.463968 (E_RNA) where: Base-Base interactions energy: -185.085 where: short stacking energy: -91.818 Base-Backbone interact. energy: -0.951 local terms energy: -93.428236 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -21.837 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: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -272.360451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.360451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.406970 (E_RNA) where: Base-Base interactions energy: -181.617 where: short stacking energy: -104.968 Base-Backbone interact. energy: -0.806 local terms energy: -89.983869 where: bonds (distance) C4'-P energy: -10.597 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -276.858761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.858761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.833045 (E_RNA) where: Base-Base interactions energy: -169.095 where: short stacking energy: -95.179 Base-Backbone interact. energy: -0.034 local terms energy: -108.704720 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -22.522 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: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -255.282411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.282411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.972263 (E_RNA) where: Base-Base interactions energy: -154.850 where: short stacking energy: -93.933 Base-Backbone interact. energy: 0.765 local terms energy: -101.887835 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -28.588 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: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -244.502919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.502919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.758963 (E_RNA) where: Base-Base interactions energy: -155.909 where: short stacking energy: -89.586 Base-Backbone interact. energy: -1.518 local terms energy: -87.331800 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -316.290193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.290193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.487709 (E_RNA) where: Base-Base interactions energy: -209.889 where: short stacking energy: -123.375 Base-Backbone interact. energy: -0.241 local terms energy: -106.357801 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -26.970 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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -322.064100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.064100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.064100 (E_RNA) where: Base-Base interactions energy: -212.878 where: short stacking energy: -117.404 Base-Backbone interact. energy: 0.001 local terms energy: -109.187229 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -31.544 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: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -306.828280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.828280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.897374 (E_RNA) where: Base-Base interactions energy: -200.217 where: short stacking energy: -96.654 Base-Backbone interact. energy: -0.795 local terms energy: -105.885432 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -313.470908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.470908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.800210 (E_RNA) where: Base-Base interactions energy: -195.031 where: short stacking energy: -112.333 Base-Backbone interact. energy: -0.637 local terms energy: -118.132520 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -30.803 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: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -303.465944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.465944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.618589 (E_RNA) where: Base-Base interactions energy: -200.885 where: short stacking energy: -108.998 Base-Backbone interact. energy: -1.721 local terms energy: -101.012320 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -274.576066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.576066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.043567 (E_RNA) where: Base-Base interactions energy: -170.870 where: short stacking energy: -97.330 Base-Backbone interact. energy: -0.646 local terms energy: -103.527190 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -28.724 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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -290.022054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.022054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.181213 (E_RNA) where: Base-Base interactions energy: -195.963 where: short stacking energy: -106.070 Base-Backbone interact. energy: -0.038 local terms energy: -94.180526 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -262.330882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.330882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.807883 (E_RNA) where: Base-Base interactions energy: -175.110 where: short stacking energy: -93.858 Base-Backbone interact. energy: -0.279 local terms energy: -87.418203 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -25.005 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: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -269.705703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.705703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.748624 (E_RNA) where: Base-Base interactions energy: -180.140 where: short stacking energy: -101.579 Base-Backbone interact. energy: -0.049 local terms energy: -89.559676 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -22.632 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: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -258.753832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.753832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.879787 (E_RNA) where: Base-Base interactions energy: -177.578 where: short stacking energy: -106.763 Base-Backbone interact. energy: -0.025 local terms energy: -81.276831 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -316.462188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.462188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.629630 (E_RNA) where: Base-Base interactions energy: -202.396 where: short stacking energy: -121.614 Base-Backbone interact. energy: -0.002 local terms energy: -114.230767 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -314.239605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.239605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.353985 (E_RNA) where: Base-Base interactions energy: -202.268 where: short stacking energy: -115.146 Base-Backbone interact. energy: -0.717 local terms energy: -111.368582 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -307.108536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.108536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.262866 (E_RNA) where: Base-Base interactions energy: -199.391 where: short stacking energy: -109.068 Base-Backbone interact. energy: -1.383 local terms energy: -106.489091 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -287.931601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.931601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.025989 (E_RNA) where: Base-Base interactions energy: -190.643 where: short stacking energy: -106.327 Base-Backbone interact. energy: -0.161 local terms energy: -97.222424 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -283.434988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.434988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.851392 (E_RNA) where: Base-Base interactions energy: -179.962 where: short stacking energy: -93.674 Base-Backbone interact. energy: -1.304 local terms energy: -102.585505 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -24.976 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: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -281.596531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.596531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.673580 (E_RNA) where: Base-Base interactions energy: -184.407 where: short stacking energy: -95.456 Base-Backbone interact. energy: -0.976 local terms energy: -96.291000 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -267.690970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.690970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.832639 (E_RNA) where: Base-Base interactions energy: -174.523 where: short stacking energy: -89.589 Base-Backbone interact. energy: -1.016 local terms energy: -92.294472 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -267.793825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.793825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.845572 (E_RNA) where: Base-Base interactions energy: -168.087 where: short stacking energy: -87.099 Base-Backbone interact. energy: -0.741 local terms energy: -99.017322 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -262.060507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.060507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.233357 (E_RNA) where: Base-Base interactions energy: -172.049 where: short stacking energy: -94.646 Base-Backbone interact. energy: -1.087 local terms energy: -89.097238 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -258.057332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.057332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.192118 (E_RNA) where: Base-Base interactions energy: -168.637 where: short stacking energy: -78.823 Base-Backbone interact. energy: -2.211 local terms energy: -87.344988 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -16.865 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -312.667943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.667943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.708478 (E_RNA) where: Base-Base interactions energy: -206.589 where: short stacking energy: -120.444 Base-Backbone interact. energy: -0.123 local terms energy: -105.996337 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -311.791595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.791595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.791595 (E_RNA) where: Base-Base interactions energy: -200.209 where: short stacking energy: -110.322 Base-Backbone interact. energy: -0.981 local terms energy: -110.601323 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -32.433 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: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -318.918108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.918108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.929363 (E_RNA) where: Base-Base interactions energy: -203.298 where: short stacking energy: -104.696 Base-Backbone interact. energy: -1.251 local terms energy: -114.380225 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -302.455031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.455031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.477561 (E_RNA) where: Base-Base interactions energy: -201.825 where: short stacking energy: -113.187 Base-Backbone interact. energy: -0.445 local terms energy: -100.208056 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -289.436991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.436991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.699348 (E_RNA) where: Base-Base interactions energy: -188.436 where: short stacking energy: -105.120 Base-Backbone interact. energy: -0.264 local terms energy: -100.999264 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -275.198163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.198163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.543690 (E_RNA) where: Base-Base interactions energy: -181.066 where: short stacking energy: -98.294 Base-Backbone interact. energy: -0.411 local terms energy: -94.066396 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -278.625638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.625638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.768190 (E_RNA) where: Base-Base interactions energy: -173.798 where: short stacking energy: -95.244 Base-Backbone interact. energy: -0.492 local terms energy: -104.478922 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -271.618012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.618012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.792355 (E_RNA) where: Base-Base interactions energy: -179.232 where: short stacking energy: -98.747 Base-Backbone interact. energy: -0.138 local terms energy: -92.422408 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -22.393 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: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -253.429396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.429396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.607732 (E_RNA) where: Base-Base interactions energy: -166.484 where: short stacking energy: -89.765 Base-Backbone interact. energy: -0.582 local terms energy: -86.541615 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -22.448 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: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -250.784175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.784175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.090646 (E_RNA) where: Base-Base interactions energy: -169.844 where: short stacking energy: -86.446 Base-Backbone interact. energy: -0.010 local terms energy: -81.237238 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -3.977 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -313.023009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.023009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.028718 (E_RNA) where: Base-Base interactions energy: -200.118 where: short stacking energy: -107.836 Base-Backbone interact. energy: -0.416 local terms energy: -112.495125 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -302.508260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.508260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.508260 (E_RNA) where: Base-Base interactions energy: -197.682 where: short stacking energy: -108.648 Base-Backbone interact. energy: -0.299 local terms energy: -104.528013 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -24.880 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: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -325.003424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.003424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.990214 (E_RNA) where: Base-Base interactions energy: -214.994 where: short stacking energy: -123.426 Base-Backbone interact. energy: -1.080 local terms energy: -109.916099 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -308.397927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.397927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.673975 (E_RNA) where: Base-Base interactions energy: -198.433 where: short stacking energy: -113.704 Base-Backbone interact. energy: -0.416 local terms energy: -109.825135 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -289.918738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.918738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.230761 (E_RNA) where: Base-Base interactions energy: -187.756 where: short stacking energy: -101.488 Base-Backbone interact. energy: -1.335 local terms energy: -101.140583 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -24.930 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: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -289.639236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.639236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.738840 (E_RNA) where: Base-Base interactions energy: -192.079 where: short stacking energy: -101.597 Base-Backbone interact. energy: -0.816 local terms energy: -96.844205 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -277.630685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.630685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.741987 (E_RNA) where: Base-Base interactions energy: -178.346 where: short stacking energy: -96.365 Base-Backbone interact. energy: -1.428 local terms energy: -97.968278 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -21.724 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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -276.874742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.874742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.141153 (E_RNA) where: Base-Base interactions energy: -175.022 where: short stacking energy: -97.500 Base-Backbone interact. energy: -1.337 local terms energy: -100.781663 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -27.464 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: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -263.854654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.854654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.067324 (E_RNA) where: Base-Base interactions energy: -167.502 where: short stacking energy: -80.704 Base-Backbone interact. energy: 0.502 local terms energy: -97.066598 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -25.506 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: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -242.222389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.222389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.520201 (E_RNA) where: Base-Base interactions energy: -154.202 where: short stacking energy: -75.792 Base-Backbone interact. energy: -0.290 local terms energy: -88.028319 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -18.790 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: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -311.745017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.745017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.745017 (E_RNA) where: Base-Base interactions energy: -203.459 where: short stacking energy: -112.304 Base-Backbone interact. energy: -0.009 local terms energy: -108.277244 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -319.080944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.080944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.112186 (E_RNA) where: Base-Base interactions energy: -207.830 where: short stacking energy: -119.669 Base-Backbone interact. energy: -0.576 local terms energy: -110.706210 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -30.846 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: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -301.238368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.238368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.343260 (E_RNA) where: Base-Base interactions energy: -196.430 where: short stacking energy: -113.385 Base-Backbone interact. energy: 0.511 local terms energy: -105.423768 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -26.469 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: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -306.878203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.878203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.111794 (E_RNA) where: Base-Base interactions energy: -197.337 where: short stacking energy: -114.302 Base-Backbone interact. energy: -1.353 local terms energy: -108.421212 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -31.723 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: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -303.562770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.562770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.662337 (E_RNA) where: Base-Base interactions energy: -197.099 where: short stacking energy: -116.831 Base-Backbone interact. energy: -0.082 local terms energy: -106.481001 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -276.800661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.800661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.250573 (E_RNA) where: Base-Base interactions energy: -177.694 where: short stacking energy: -90.063 Base-Backbone interact. energy: -0.497 local terms energy: -99.059038 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -21.266 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: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -266.607144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.607144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.830681 (E_RNA) where: Base-Base interactions energy: -172.424 where: short stacking energy: -95.412 Base-Backbone interact. energy: -0.363 local terms energy: -94.044129 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -25.220 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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -266.182255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.182255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.422015 (E_RNA) where: Base-Base interactions energy: -180.241 where: short stacking energy: -95.924 Base-Backbone interact. energy: -0.786 local terms energy: -85.394653 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -275.381366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.381366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.064831 (E_RNA) where: Base-Base interactions energy: -181.692 where: short stacking energy: -99.047 Base-Backbone interact. energy: -0.117 local terms energy: -94.255497 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -29.548 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: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -258.299185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.299185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.357421 (E_RNA) where: Base-Base interactions energy: -174.031 where: short stacking energy: -88.838 Base-Backbone interact. energy: 2.677 local terms energy: -87.003195 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -323.411654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.411654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.592988 (E_RNA) where: Base-Base interactions energy: -207.895 where: short stacking energy: -110.458 Base-Backbone interact. energy: -1.557 local terms energy: -114.140571 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -29.861 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: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -318.636990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.636990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.712803 (E_RNA) where: Base-Base interactions energy: -205.840 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.626 local terms energy: -112.246294 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -31.761 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: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -316.787320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.787320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.787320 (E_RNA) where: Base-Base interactions energy: -206.163 where: short stacking energy: -115.227 Base-Backbone interact. energy: -0.390 local terms energy: -110.234695 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -31.879 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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -302.440369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.440369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.465844 (E_RNA) where: Base-Base interactions energy: -201.874 where: short stacking energy: -113.899 Base-Backbone interact. energy: -0.717 local terms energy: -99.874290 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -292.450255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.450255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.770485 (E_RNA) where: Base-Base interactions energy: -190.262 where: short stacking energy: -104.445 Base-Backbone interact. energy: -0.172 local terms energy: -102.336551 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -296.858524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.858524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.091302 (E_RNA) where: Base-Base interactions energy: -189.417 where: short stacking energy: -104.205 Base-Backbone interact. energy: -0.860 local terms energy: -106.813569 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -28.097 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -276.256238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.256238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.535561 (E_RNA) where: Base-Base interactions energy: -175.609 where: short stacking energy: -100.809 Base-Backbone interact. energy: -0.065 local terms energy: -100.861644 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -24.176 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: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -266.975712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.975712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.178056 (E_RNA) where: Base-Base interactions energy: -173.446 where: short stacking energy: -101.314 Base-Backbone interact. energy: 0.191 local terms energy: -93.923945 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -256.392801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.392801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.790830 (E_RNA) where: Base-Base interactions energy: -165.416 where: short stacking energy: -85.913 Base-Backbone interact. energy: 3.426 local terms energy: -94.800251 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -24.004 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: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -251.861685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.861685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.079904 (E_RNA) where: Base-Base interactions energy: -164.249 where: short stacking energy: -87.812 Base-Backbone interact. energy: -0.025 local terms energy: -87.806476 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -331.894455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.894455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.139916 (E_RNA) where: Base-Base interactions energy: -218.264 where: short stacking energy: -119.463 Base-Backbone interact. energy: -0.374 local terms energy: -113.502079 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -316.627383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.627383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.634742 (E_RNA) where: Base-Base interactions energy: -205.295 where: short stacking energy: -113.787 Base-Backbone interact. energy: -0.109 local terms energy: -111.230376 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -302.756752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.756752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.844180 (E_RNA) where: Base-Base interactions energy: -193.030 where: short stacking energy: -108.165 Base-Backbone interact. energy: -0.266 local terms energy: -109.547944 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -309.138257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.138257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.287112 (E_RNA) where: Base-Base interactions energy: -203.341 where: short stacking energy: -110.997 Base-Backbone interact. energy: -0.795 local terms energy: -105.151936 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -297.508200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.508200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.571147 (E_RNA) where: Base-Base interactions energy: -198.446 where: short stacking energy: -105.958 Base-Backbone interact. energy: -0.088 local terms energy: -99.036847 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -25.676 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -293.508182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.508182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.591499 (E_RNA) where: Base-Base interactions energy: -189.790 where: short stacking energy: -103.767 Base-Backbone interact. energy: -0.279 local terms energy: -103.522537 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -30.535 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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -278.340470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.340470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.928980 (E_RNA) where: Base-Base interactions energy: -178.222 where: short stacking energy: -98.456 Base-Backbone interact. energy: -1.080 local terms energy: -99.626487 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -269.439741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.439741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.477485 (E_RNA) where: Base-Base interactions energy: -177.712 where: short stacking energy: -89.928 Base-Backbone interact. energy: -0.780 local terms energy: -90.985572 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -259.689856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.689856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.198384 (E_RNA) where: Base-Base interactions energy: -171.581 where: short stacking energy: -95.216 Base-Backbone interact. energy: -1.123 local terms energy: -88.494834 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -260.962593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.962593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.218236 (E_RNA) where: Base-Base interactions energy: -173.553 where: short stacking energy: -92.609 Base-Backbone interact. energy: -0.283 local terms energy: -87.382082 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -315.424987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.424987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.507569 (E_RNA) where: Base-Base interactions energy: -204.491 where: short stacking energy: -118.847 Base-Backbone interact. energy: -0.152 local terms energy: -110.864786 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -31.149 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: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -317.669859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.669859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.690458 (E_RNA) where: Base-Base interactions energy: -212.244 where: short stacking energy: -118.997 Base-Backbone interact. energy: -0.996 local terms energy: -104.449795 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -30.569 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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -309.889489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.889489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.956185 (E_RNA) where: Base-Base interactions energy: -201.038 where: short stacking energy: -111.370 Base-Backbone interact. energy: -0.359 local terms energy: -108.559024 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -34.384 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: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -307.542241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.542241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.854070 (E_RNA) where: Base-Base interactions energy: -196.143 where: short stacking energy: -112.548 Base-Backbone interact. energy: -0.590 local terms energy: -111.121507 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -30.441 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: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -298.416120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.416120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.642396 (E_RNA) where: Base-Base interactions energy: -194.443 where: short stacking energy: -113.998 Base-Backbone interact. energy: -0.359 local terms energy: -103.841145 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -29.756 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: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -281.773736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.773736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.985655 (E_RNA) where: Base-Base interactions energy: -183.729 where: short stacking energy: -98.271 Base-Backbone interact. energy: -0.765 local terms energy: -97.491732 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -278.215874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.215874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.601482 (E_RNA) where: Base-Base interactions energy: -184.203 where: short stacking energy: -103.071 Base-Backbone interact. energy: -0.888 local terms energy: -93.510830 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -265.064846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.064846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.269254 (E_RNA) where: Base-Base interactions energy: -179.162 where: short stacking energy: -94.690 Base-Backbone interact. energy: -0.061 local terms energy: -86.045981 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -248.307291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.307291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.608954 (E_RNA) where: Base-Base interactions energy: -158.713 where: short stacking energy: -87.904 Base-Backbone interact. energy: -1.039 local terms energy: -88.857087 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -22.774 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: 332 Temperature: 1.350000 Total energy: -262.027562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.027562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.111296 (E_RNA) where: Base-Base interactions energy: -177.228 where: short stacking energy: -94.635 Base-Backbone interact. energy: -1.250 local terms energy: -83.633586 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -323.576411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.576411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.839427 (E_RNA) where: Base-Base interactions energy: -210.154 where: short stacking energy: -117.531 Base-Backbone interact. energy: -0.624 local terms energy: -113.061136 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -33.319 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: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -310.427928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.427928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.625568 (E_RNA) where: Base-Base interactions energy: -202.363 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.613 local terms energy: -107.649532 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -300.008200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.008200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.028824 (E_RNA) where: Base-Base interactions energy: -193.959 where: short stacking energy: -112.875 Base-Backbone interact. energy: -0.815 local terms energy: -105.254541 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -29.753 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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -291.920299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.920299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.117886 (E_RNA) where: Base-Base interactions energy: -187.004 where: short stacking energy: -98.889 Base-Backbone interact. energy: -1.352 local terms energy: -103.761739 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -291.769243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.769243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.140348 (E_RNA) where: Base-Base interactions energy: -190.298 where: short stacking energy: -113.858 Base-Backbone interact. energy: -0.846 local terms energy: -100.996562 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -25.392 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: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -278.208378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.208378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.530117 (E_RNA) where: Base-Base interactions energy: -185.196 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.023 local terms energy: -93.310722 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -280.850356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.850356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.123801 (E_RNA) where: Base-Base interactions energy: -185.180 where: short stacking energy: -108.683 Base-Backbone interact. energy: -0.852 local terms energy: -95.091794 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -259.381315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.381315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.654411 (E_RNA) where: Base-Base interactions energy: -173.960 where: short stacking energy: -91.859 Base-Backbone interact. energy: -0.573 local terms energy: -85.121990 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -244.911423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.911423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.162070 (E_RNA) where: Base-Base interactions energy: -163.787 where: short stacking energy: -84.933 Base-Backbone interact. energy: -0.690 local terms energy: -80.684705 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -17.784 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -254.090512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.090512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.406265 (E_RNA) where: Base-Base interactions energy: -171.216 where: short stacking energy: -80.786 Base-Backbone interact. energy: 3.627 local terms energy: -86.817813 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -318.489107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.489107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.609221 (E_RNA) where: Base-Base interactions energy: -210.161 where: short stacking energy: -119.504 Base-Backbone interact. energy: -1.461 local terms energy: -106.987314 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -30.367 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: 334 Temperature: 0.950000 Total energy: -323.344443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.344443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.493194 (E_RNA) where: Base-Base interactions energy: -205.228 where: short stacking energy: -117.330 Base-Backbone interact. energy: -1.614 local terms energy: -116.650896 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -32.687 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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -294.456560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.456560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.812767 (E_RNA) where: Base-Base interactions energy: -187.997 where: short stacking energy: -99.557 Base-Backbone interact. energy: -0.551 local terms energy: -106.264674 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -297.235996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.235996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.337821 (E_RNA) where: Base-Base interactions energy: -191.540 where: short stacking energy: -115.195 Base-Backbone interact. energy: 0.589 local terms energy: -106.387114 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -283.486758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.486758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.533133 (E_RNA) where: Base-Base interactions energy: -182.748 where: short stacking energy: -91.297 Base-Backbone interact. energy: -0.758 local terms energy: -100.026698 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -22.270 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: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -286.631090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.631090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.008694 (E_RNA) where: Base-Base interactions energy: -186.169 where: short stacking energy: -101.993 Base-Backbone interact. energy: -0.328 local terms energy: -100.512063 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -264.173680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.173680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.364287 (E_RNA) where: Base-Base interactions energy: -171.804 where: short stacking energy: -94.367 Base-Backbone interact. energy: -0.062 local terms energy: -92.499106 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -27.293 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: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -287.694215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.694215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.034468 (E_RNA) where: Base-Base interactions energy: -177.822 where: short stacking energy: -108.115 Base-Backbone interact. energy: -0.168 local terms energy: -110.044797 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -30.514 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: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -255.215706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.215706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.243820 (E_RNA) where: Base-Base interactions energy: -168.051 where: short stacking energy: -90.974 Base-Backbone interact. energy: -0.328 local terms energy: -86.864695 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -243.207038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.207038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.483656 (E_RNA) where: Base-Base interactions energy: -152.672 where: short stacking energy: -79.840 Base-Backbone interact. energy: -0.304 local terms energy: -90.507949 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -19.350 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: 335 Temperature: 0.900000 Total energy: -321.323223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.323223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.483849 (E_RNA) where: Base-Base interactions energy: -210.348 where: short stacking energy: -115.127 Base-Backbone interact. energy: -0.556 local terms energy: -110.579684 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -30.222 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: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -312.331799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.331799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.404020 (E_RNA) where: Base-Base interactions energy: -200.192 where: short stacking energy: -109.345 Base-Backbone interact. energy: -0.004 local terms energy: -112.208429 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -299.206357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.206357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.316541 (E_RNA) where: Base-Base interactions energy: -192.475 where: short stacking energy: -108.598 Base-Backbone interact. energy: 0.035 local terms energy: -106.877141 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -291.157594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.157594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.338597 (E_RNA) where: Base-Base interactions energy: -189.232 where: short stacking energy: -109.609 Base-Backbone interact. energy: -0.073 local terms energy: -102.034420 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -30.168 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: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -287.124408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.124408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.200712 (E_RNA) where: Base-Base interactions energy: -190.430 where: short stacking energy: -105.345 Base-Backbone interact. energy: -1.071 local terms energy: -95.699712 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -291.146909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.146909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.321840 (E_RNA) where: Base-Base interactions energy: -189.084 where: short stacking energy: -106.473 Base-Backbone interact. energy: -0.733 local terms energy: -101.505104 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -28.341 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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -274.534748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.534748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.805518 (E_RNA) where: Base-Base interactions energy: -176.127 where: short stacking energy: -97.112 Base-Backbone interact. energy: -1.297 local terms energy: -97.381524 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -29.766 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: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -264.767194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.767194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.356719 (E_RNA) where: Base-Base interactions energy: -167.555 where: short stacking energy: -81.332 Base-Backbone interact. energy: -0.666 local terms energy: -98.135504 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -260.447639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.447639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.925041 (E_RNA) where: Base-Base interactions energy: -161.831 where: short stacking energy: -80.704 Base-Backbone interact. energy: -1.350 local terms energy: -97.743667 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -29.265 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: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -237.444378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.444378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.818025 (E_RNA) where: Base-Base interactions energy: -159.909 where: short stacking energy: -85.394 Base-Backbone interact. energy: -0.937 local terms energy: -76.972283 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -321.282081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.282081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.424883 (E_RNA) where: Base-Base interactions energy: -205.996 where: short stacking energy: -121.564 Base-Backbone interact. energy: -0.529 local terms energy: -114.899465 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -326.596843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.596843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.618043 (E_RNA) where: Base-Base interactions energy: -215.502 where: short stacking energy: -118.035 Base-Backbone interact. energy: -0.450 local terms energy: -110.665655 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -34.266 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: 336 Temperature: 1.000000 Total energy: -310.857071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.857071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.937290 (E_RNA) where: Base-Base interactions energy: -200.686 where: short stacking energy: -109.492 Base-Backbone interact. energy: -0.087 local terms energy: -110.163749 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -297.298404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.298404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.421746 (E_RNA) where: Base-Base interactions energy: -188.106 where: short stacking energy: -104.067 Base-Backbone interact. energy: -0.022 local terms energy: -109.293227 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -294.704482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.704482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.920011 (E_RNA) where: Base-Base interactions energy: -195.145 where: short stacking energy: -111.323 Base-Backbone interact. energy: -0.060 local terms energy: -99.715846 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -30.548 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: 336 Temperature: 1.150000 Total energy: -287.513379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.513379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.516174 (E_RNA) where: Base-Base interactions energy: -188.945 where: short stacking energy: -101.671 Base-Backbone interact. energy: -0.002 local terms energy: -98.569252 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -272.129664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.129664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.849708 (E_RNA) where: Base-Base interactions energy: -183.821 where: short stacking energy: -103.700 Base-Backbone interact. energy: -0.193 local terms energy: -89.835654 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -247.270223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.270223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.804431 (E_RNA) where: Base-Base interactions energy: -162.133 where: short stacking energy: -77.191 Base-Backbone interact. energy: -0.060 local terms energy: -85.611801 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -261.526719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.526719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.813340 (E_RNA) where: Base-Base interactions energy: -170.258 where: short stacking energy: -88.835 Base-Backbone interact. energy: -0.319 local terms energy: -91.236193 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -22.116 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: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -259.134377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.134377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.149067 (E_RNA) where: Base-Base interactions energy: -170.435 where: short stacking energy: -86.653 Base-Backbone interact. energy: -0.397 local terms energy: -88.316345 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -21.335 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: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -321.463384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.463384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.468915 (E_RNA) where: Base-Base interactions energy: -213.911 where: short stacking energy: -115.656 Base-Backbone interact. energy: -1.367 local terms energy: -106.190947 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -317.669289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.669289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.889019 (E_RNA) where: Base-Base interactions energy: -213.609 where: short stacking energy: -123.687 Base-Backbone interact. energy: -0.610 local terms energy: -103.669681 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -33.016 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: 337 Temperature: 1.000000 Total energy: -300.620218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.620218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.716335 (E_RNA) where: Base-Base interactions energy: -194.457 where: short stacking energy: -115.146 Base-Backbone interact. energy: -0.138 local terms energy: -106.121829 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -30.906 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: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -297.629946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.629946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.655063 (E_RNA) where: Base-Base interactions energy: -190.057 where: short stacking energy: -104.150 Base-Backbone interact. energy: -0.101 local terms energy: -107.497121 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -287.055013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.055013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.488409 (E_RNA) where: Base-Base interactions energy: -191.102 where: short stacking energy: -106.917 Base-Backbone interact. energy: -2.375 local terms energy: -94.011587 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -288.854191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.854191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.183682 (E_RNA) where: Base-Base interactions energy: -193.911 where: short stacking energy: -99.442 Base-Backbone interact. energy: -0.501 local terms energy: -94.772492 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -25.902 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: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -264.595588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.595588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.776278 (E_RNA) where: Base-Base interactions energy: -169.485 where: short stacking energy: -85.397 Base-Backbone interact. energy: -0.106 local terms energy: -97.185636 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -268.532498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.532498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.699442 (E_RNA) where: Base-Base interactions energy: -173.499 where: short stacking energy: -88.897 Base-Backbone interact. energy: -0.379 local terms energy: -94.821888 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -22.067 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: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -253.448282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.448282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.521076 (E_RNA) where: Base-Base interactions energy: -166.394 where: short stacking energy: -80.404 Base-Backbone interact. energy: -0.362 local terms energy: -86.765045 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -247.796806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.796806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.155788 (E_RNA) where: Base-Base interactions energy: -160.422 where: short stacking energy: -93.042 Base-Backbone interact. energy: -0.497 local terms energy: -88.237220 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -307.737324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.737324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.854872 (E_RNA) where: Base-Base interactions energy: -193.295 where: short stacking energy: -112.121 Base-Backbone interact. energy: -0.347 local terms energy: -114.212825 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -27.397 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: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -318.379771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.379771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.466296 (E_RNA) where: Base-Base interactions energy: -204.314 where: short stacking energy: -110.201 Base-Backbone interact. energy: 1.333 local terms energy: -115.484696 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -303.506600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.506600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.681057 (E_RNA) where: Base-Base interactions energy: -199.631 where: short stacking energy: -117.899 Base-Backbone interact. energy: -0.721 local terms energy: -103.329770 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -280.402567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.402567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.060190 (E_RNA) where: Base-Base interactions energy: -184.044 where: short stacking energy: -97.327 Base-Backbone interact. energy: -0.775 local terms energy: -96.240824 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -279.734559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.734559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.832917 (E_RNA) where: Base-Base interactions energy: -179.691 where: short stacking energy: -95.288 Base-Backbone interact. energy: -0.201 local terms energy: -99.940969 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -272.217714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.217714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.611477 (E_RNA) where: Base-Base interactions energy: -183.783 where: short stacking energy: -90.823 Base-Backbone interact. energy: -0.583 local terms energy: -88.244564 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -21.304 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: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -270.474533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.474533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.975188 (E_RNA) where: Base-Base interactions energy: -184.805 where: short stacking energy: -100.566 Base-Backbone interact. energy: -0.164 local terms energy: -90.006187 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 4.501 (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: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -275.583301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.583301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.982174 (E_RNA) where: Base-Base interactions energy: -178.816 where: short stacking energy: -91.583 Base-Backbone interact. energy: -0.299 local terms energy: -96.866971 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -257.464295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.464295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.449478 (E_RNA) where: Base-Base interactions energy: -169.973 where: short stacking energy: -87.404 Base-Backbone interact. energy: 1.229 local terms energy: -89.705557 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -21.573 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: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -250.939267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.939267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.512760 (E_RNA) where: Base-Base interactions energy: -161.069 where: short stacking energy: -89.478 Base-Backbone interact. energy: -1.488 local terms energy: -88.955849 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -315.020164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.020164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.132379 (E_RNA) where: Base-Base interactions energy: -203.484 where: short stacking energy: -114.394 Base-Backbone interact. energy: -0.530 local terms energy: -111.118343 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -29.995 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: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -310.461150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.461150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.494056 (E_RNA) where: Base-Base interactions energy: -201.141 where: short stacking energy: -114.049 Base-Backbone interact. energy: -3.067 local terms energy: -106.286314 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -312.514084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.514084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.914533 (E_RNA) where: Base-Base interactions energy: -200.059 where: short stacking energy: -122.820 Base-Backbone interact. energy: -0.396 local terms energy: -112.459917 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -287.192312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.192312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.423614 (E_RNA) where: Base-Base interactions energy: -187.005 where: short stacking energy: -97.481 Base-Backbone interact. energy: -2.646 local terms energy: -97.772822 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -305.877604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.877604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.965361 (E_RNA) where: Base-Base interactions energy: -204.199 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.040 local terms energy: -101.725774 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -282.139021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.139021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.376498 (E_RNA) where: Base-Base interactions energy: -185.975 where: short stacking energy: -108.412 Base-Backbone interact. energy: 1.042 local terms energy: -97.442973 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -275.171700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.171700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.185070 (E_RNA) where: Base-Base interactions energy: -182.463 where: short stacking energy: -95.709 Base-Backbone interact. energy: -0.150 local terms energy: -92.572133 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -280.607724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.607724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.308218 (E_RNA) where: Base-Base interactions energy: -178.880 where: short stacking energy: -97.721 Base-Backbone interact. energy: -0.002 local terms energy: -102.425810 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -27.448 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: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -259.637569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.637569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.056024 (E_RNA) where: Base-Base interactions energy: -172.219 where: short stacking energy: -100.903 Base-Backbone interact. energy: -0.837 local terms energy: -86.999722 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -241.441202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.441202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.042717 (E_RNA) where: Base-Base interactions energy: -160.776 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.598 local terms energy: -81.669286 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -325.308001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.308001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.662773 (E_RNA) where: Base-Base interactions energy: -208.966 where: short stacking energy: -122.414 Base-Backbone interact. energy: -0.031 local terms energy: -116.666365 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -309.106092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.106092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.112707 (E_RNA) where: Base-Base interactions energy: -207.685 where: short stacking energy: -113.525 Base-Backbone interact. energy: -0.320 local terms energy: -101.107049 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -316.958325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.958325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.002179 (E_RNA) where: Base-Base interactions energy: -210.015 where: short stacking energy: -125.112 Base-Backbone interact. energy: -0.086 local terms energy: -106.901277 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -30.129 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -301.965377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.965377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.016079 (E_RNA) where: Base-Base interactions energy: -195.065 where: short stacking energy: -108.209 Base-Backbone interact. energy: -0.554 local terms energy: -106.397256 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -30.285 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: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -312.647394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.647394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.926861 (E_RNA) where: Base-Base interactions energy: -207.198 where: short stacking energy: -108.760 Base-Backbone interact. energy: -0.688 local terms energy: -105.040594 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -275.706545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.706545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.735836 (E_RNA) where: Base-Base interactions energy: -176.940 where: short stacking energy: -90.522 Base-Backbone interact. energy: -1.276 local terms energy: -97.519471 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -2.813 tors. eta vs tors. theta energy: -22.387 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: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -292.101244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.101244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.653295 (E_RNA) where: Base-Base interactions energy: -188.368 where: short stacking energy: -106.440 Base-Backbone interact. energy: -0.750 local terms energy: -103.535280 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -26.623 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: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -275.804478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.804478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.827845 (E_RNA) where: Base-Base interactions energy: -174.329 where: short stacking energy: -90.239 Base-Backbone interact. energy: -0.884 local terms energy: -100.614559 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -260.612254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.612254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.252078 (E_RNA) where: Base-Base interactions energy: -169.559 where: short stacking energy: -90.043 Base-Backbone interact. energy: -0.248 local terms energy: -91.445140 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -26.951 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: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -244.409177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.409177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.094692 (E_RNA) where: Base-Base interactions energy: -162.919 where: short stacking energy: -85.280 Base-Backbone interact. energy: -0.360 local terms energy: -81.815781 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -21.031 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: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -320.527135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.527135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.046358 (E_RNA) where: Base-Base interactions energy: -211.281 where: short stacking energy: -121.229 Base-Backbone interact. energy: -0.157 local terms energy: -109.608459 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -31.542 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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -310.195968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.195968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.432940 (E_RNA) where: Base-Base interactions energy: -195.136 where: short stacking energy: -116.780 Base-Backbone interact. energy: -0.061 local terms energy: -115.236507 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -304.111610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.111610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.486388 (E_RNA) where: Base-Base interactions energy: -195.276 where: short stacking energy: -115.937 Base-Backbone interact. energy: -0.215 local terms energy: -108.995511 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -28.929 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: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -302.172779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.172779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.571679 (E_RNA) where: Base-Base interactions energy: -191.644 where: short stacking energy: -109.365 Base-Backbone interact. energy: -0.265 local terms energy: -110.662824 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -30.824 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -302.179555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.179555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.326620 (E_RNA) where: Base-Base interactions energy: -196.689 where: short stacking energy: -110.731 Base-Backbone interact. energy: -0.128 local terms energy: -105.508759 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -26.609 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: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -287.727361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.727361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.150024 (E_RNA) where: Base-Base interactions energy: -188.295 where: short stacking energy: -106.770 Base-Backbone interact. energy: -0.745 local terms energy: -99.110262 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -250.384974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.384974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.759786 (E_RNA) where: Base-Base interactions energy: -167.031 where: short stacking energy: -90.568 Base-Backbone interact. energy: -0.005 local terms energy: -83.723925 where: bonds (distance) C4'-P energy: -8.692 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -261.041814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.041814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.503385 (E_RNA) where: Base-Base interactions energy: -170.789 where: short stacking energy: -85.521 Base-Backbone interact. energy: -1.634 local terms energy: -91.080272 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -253.829139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.829139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.905552 (E_RNA) where: Base-Base interactions energy: -176.067 where: short stacking energy: -86.597 Base-Backbone interact. energy: -0.745 local terms energy: -78.094401 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -22.029 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: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -254.837530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.837530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.932159 (E_RNA) where: Base-Base interactions energy: -166.791 where: short stacking energy: -87.708 Base-Backbone interact. energy: -0.163 local terms energy: -87.977941 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -312.271897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.271897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.345172 (E_RNA) where: Base-Base interactions energy: -199.773 where: short stacking energy: -108.202 Base-Backbone interact. energy: -1.290 local terms energy: -111.282432 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -27.612 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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -309.742859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.742859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.058074 (E_RNA) where: Base-Base interactions energy: -203.642 where: short stacking energy: -116.061 Base-Backbone interact. energy: -0.012 local terms energy: -106.404427 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -28.356 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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -307.987101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.987101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.067701 (E_RNA) where: Base-Base interactions energy: -201.096 where: short stacking energy: -110.665 Base-Backbone interact. energy: -0.222 local terms energy: -106.749705 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -299.412139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.412139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.532141 (E_RNA) where: Base-Base interactions energy: -192.645 where: short stacking energy: -104.450 Base-Backbone interact. energy: -0.351 local terms energy: -106.536722 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -26.515 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: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -299.376324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.376324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.639802 (E_RNA) where: Base-Base interactions energy: -198.996 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.704 local terms energy: -99.939702 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -277.980453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.980453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.190396 (E_RNA) where: Base-Base interactions energy: -181.176 where: short stacking energy: -96.298 Base-Backbone interact. energy: -0.094 local terms energy: -96.919883 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -266.498579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.498579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.758726 (E_RNA) where: Base-Base interactions energy: -175.114 where: short stacking energy: -94.548 Base-Backbone interact. energy: -0.020 local terms energy: -91.625003 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -263.764590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.764590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.058989 (E_RNA) where: Base-Base interactions energy: -173.433 where: short stacking energy: -94.302 Base-Backbone interact. energy: -0.874 local terms energy: -89.752450 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -266.497255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.497255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.554398 (E_RNA) where: Base-Base interactions energy: -177.955 where: short stacking energy: -101.663 Base-Backbone interact. energy: -0.871 local terms energy: -87.728643 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -235.292021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.292021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.536621 (E_RNA) where: Base-Base interactions energy: -154.840 where: short stacking energy: -76.062 Base-Backbone interact. energy: -0.440 local terms energy: -80.256322 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -16.648 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -319.802228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.802228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.869617 (E_RNA) where: Base-Base interactions energy: -208.680 where: short stacking energy: -117.935 Base-Backbone interact. energy: -0.050 local terms energy: -111.139300 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -30.632 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -307.587503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.587503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.649501 (E_RNA) where: Base-Base interactions energy: -202.660 where: short stacking energy: -111.830 Base-Backbone interact. energy: -0.088 local terms energy: -104.901679 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -29.430 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: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -304.436317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.436317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.573530 (E_RNA) where: Base-Base interactions energy: -204.555 where: short stacking energy: -116.150 Base-Backbone interact. energy: -0.673 local terms energy: -99.345363 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -25.544 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: 343 Temperature: 1.050000 Total energy: -300.252145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.252145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.470771 (E_RNA) where: Base-Base interactions energy: -196.665 where: short stacking energy: -107.045 Base-Backbone interact. energy: -1.121 local terms energy: -102.684728 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -31.828 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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -276.903301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.903301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.301501 (E_RNA) where: Base-Base interactions energy: -184.659 where: short stacking energy: -104.175 Base-Backbone interact. energy: -0.633 local terms energy: -92.009392 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -26.290 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: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -269.777305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.777305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.697970 (E_RNA) where: Base-Base interactions energy: -177.993 where: short stacking energy: -96.767 Base-Backbone interact. energy: -0.084 local terms energy: -92.620950 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -274.191584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.191584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.683648 (E_RNA) where: Base-Base interactions energy: -170.058 where: short stacking energy: -95.933 Base-Backbone interact. energy: -0.736 local terms energy: -103.890244 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -258.857598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.857598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.086340 (E_RNA) where: Base-Base interactions energy: -170.181 where: short stacking energy: -93.871 Base-Backbone interact. energy: -0.849 local terms energy: -88.056112 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -19.132 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: 343 Temperature: 1.300000 Total energy: -269.755729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.755729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.841581 (E_RNA) where: Base-Base interactions energy: -178.122 where: short stacking energy: -93.964 Base-Backbone interact. energy: -0.478 local terms energy: -91.241988 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -223.076766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.076766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.433297 (E_RNA) where: Base-Base interactions energy: -144.387 where: short stacking energy: -73.149 Base-Backbone interact. energy: -0.217 local terms energy: -79.829453 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -16.237 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: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -323.579912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.579912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.775981 (E_RNA) where: Base-Base interactions energy: -206.702 where: short stacking energy: -126.763 Base-Backbone interact. energy: 0.071 local terms energy: -117.144929 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -307.293698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.293698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.544197 (E_RNA) where: Base-Base interactions energy: -194.156 where: short stacking energy: -110.751 Base-Backbone interact. energy: -1.044 local terms energy: -112.344363 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -28.242 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: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -308.938159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.938159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.030424 (E_RNA) where: Base-Base interactions energy: -201.962 where: short stacking energy: -108.230 Base-Backbone interact. energy: -0.808 local terms energy: -106.260703 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -290.691922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.691922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.092936 (E_RNA) where: Base-Base interactions energy: -187.223 where: short stacking energy: -100.873 Base-Backbone interact. energy: 0.208 local terms energy: -104.077587 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -23.134 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -282.751919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.751919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.040009 (E_RNA) where: Base-Base interactions energy: -177.118 where: short stacking energy: -98.318 Base-Backbone interact. energy: -0.908 local terms energy: -105.013979 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -281.870529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.870529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.068300 (E_RNA) where: Base-Base interactions energy: -180.141 where: short stacking energy: -101.162 Base-Backbone interact. energy: -0.588 local terms energy: -101.339513 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -282.609193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.609193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.732928 (E_RNA) where: Base-Base interactions energy: -188.677 where: short stacking energy: -100.488 Base-Backbone interact. energy: -0.117 local terms energy: -93.939099 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -256.797456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.797456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.844654 (E_RNA) where: Base-Base interactions energy: -167.662 where: short stacking energy: -86.361 Base-Backbone interact. energy: -0.126 local terms energy: -89.056753 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -244.860084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.860084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.040474 (E_RNA) where: Base-Base interactions energy: -161.676 where: short stacking energy: -92.409 Base-Backbone interact. energy: -0.274 local terms energy: -86.090514 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -16.476 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -216.328092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.328092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.141938 (E_RNA) where: Base-Base interactions energy: -148.891 where: short stacking energy: -78.109 Base-Backbone interact. energy: -1.180 local terms energy: -68.071682 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -1.631 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -331.935887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.935887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.063396 (E_RNA) where: Base-Base interactions energy: -210.010 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.842 local terms energy: -121.211543 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -32.898 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: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -312.226633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.226633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.228544 (E_RNA) where: Base-Base interactions energy: -202.971 where: short stacking energy: -116.847 Base-Backbone interact. energy: -1.093 local terms energy: -108.165218 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -318.778373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.778373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.858390 (E_RNA) where: Base-Base interactions energy: -216.378 where: short stacking energy: -121.573 Base-Backbone interact. energy: -0.542 local terms energy: -101.938394 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -297.799509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.799509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.950397 (E_RNA) where: Base-Base interactions energy: -193.656 where: short stacking energy: -104.720 Base-Backbone interact. energy: -0.784 local terms energy: -103.510898 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -28.575 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: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -286.046797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.046797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.176084 (E_RNA) where: Base-Base interactions energy: -187.642 where: short stacking energy: -106.880 Base-Backbone interact. energy: 0.567 local terms energy: -99.101142 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -268.522930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.522930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.969268 (E_RNA) where: Base-Base interactions energy: -165.431 where: short stacking energy: -93.286 Base-Backbone interact. energy: -0.584 local terms energy: -102.954752 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -271.253457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.253457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.327011 (E_RNA) where: Base-Base interactions energy: -182.459 where: short stacking energy: -98.227 Base-Backbone interact. energy: -0.889 local terms energy: -87.979315 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -262.078531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.078531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.221300 (E_RNA) where: Base-Base interactions energy: -163.898 where: short stacking energy: -81.749 Base-Backbone interact. energy: -2.322 local terms energy: -99.001155 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -255.228439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.228439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.726157 (E_RNA) where: Base-Base interactions energy: -168.359 where: short stacking energy: -93.803 Base-Backbone interact. energy: -0.492 local terms energy: -86.874396 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -206.760057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.760057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.687773 (E_RNA) where: Base-Base interactions energy: -134.991 where: short stacking energy: -71.486 Base-Backbone interact. energy: -0.865 local terms energy: -72.831866 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -322.284647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.284647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.434135 (E_RNA) where: Base-Base interactions energy: -210.425 where: short stacking energy: -120.835 Base-Backbone interact. energy: -0.002 local terms energy: -112.008004 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -307.628813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.628813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.906623 (E_RNA) where: Base-Base interactions energy: -199.264 where: short stacking energy: -119.037 Base-Backbone interact. energy: -0.757 local terms energy: -107.885282 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -319.179981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.179981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.274829 (E_RNA) where: Base-Base interactions energy: -220.637 where: short stacking energy: -118.068 Base-Backbone interact. energy: -0.005 local terms energy: -98.633361 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -26.782 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: 346 Temperature: 1.050000 Total energy: -294.266438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.266438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.356444 (E_RNA) where: Base-Base interactions energy: -192.992 where: short stacking energy: -100.458 Base-Backbone interact. energy: -0.784 local terms energy: -100.580566 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -22.273 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: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -296.766417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.766417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.964875 (E_RNA) where: Base-Base interactions energy: -191.743 where: short stacking energy: -99.183 Base-Backbone interact. energy: -0.016 local terms energy: -105.204990 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -285.184302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.184302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.554887 (E_RNA) where: Base-Base interactions energy: -183.272 where: short stacking energy: -101.729 Base-Backbone interact. energy: 0.098 local terms energy: -102.381288 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -26.729 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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -272.671733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.671733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.844594 (E_RNA) where: Base-Base interactions energy: -176.467 where: short stacking energy: -91.710 Base-Backbone interact. energy: -1.265 local terms energy: -95.112952 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -25.298 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -273.515283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.515283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.626657 (E_RNA) where: Base-Base interactions energy: -175.742 where: short stacking energy: -99.278 Base-Backbone interact. energy: -0.171 local terms energy: -97.713805 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -266.393119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.393119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.417721 (E_RNA) where: Base-Base interactions energy: -177.808 where: short stacking energy: -98.762 Base-Backbone interact. energy: -0.561 local terms energy: -88.048671 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -23.795 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -210.260649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.260649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.757449 (E_RNA) where: Base-Base interactions energy: -133.166 where: short stacking energy: -71.901 Base-Backbone interact. energy: -0.528 local terms energy: -77.063491 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -13.737 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -313.629015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.629015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.683635 (E_RNA) where: Base-Base interactions energy: -195.065 where: short stacking energy: -116.174 Base-Backbone interact. energy: -1.048 local terms energy: -117.570038 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -30.634 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: 347 Temperature: 0.950000 Total energy: -330.359832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.359832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.515247 (E_RNA) where: Base-Base interactions energy: -212.167 where: short stacking energy: -112.918 Base-Backbone interact. energy: -1.745 local terms energy: -116.602760 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -307.995713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.995713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.095601 (E_RNA) where: Base-Base interactions energy: -197.779 where: short stacking energy: -110.098 Base-Backbone interact. energy: -0.293 local terms energy: -110.023293 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -28.753 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: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -310.862298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.862298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.326416 (E_RNA) where: Base-Base interactions energy: -200.155 where: short stacking energy: -107.493 Base-Backbone interact. energy: -1.288 local terms energy: -109.883617 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -28.352 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -293.026306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.026306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.164089 (E_RNA) where: Base-Base interactions energy: -178.726 where: short stacking energy: -101.541 Base-Backbone interact. energy: -0.945 local terms energy: -113.492705 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -280.731254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.731254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.013084 (E_RNA) where: Base-Base interactions energy: -184.475 where: short stacking energy: -95.042 Base-Backbone interact. energy: -0.678 local terms energy: -95.859931 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -282.608015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.608015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.794572 (E_RNA) where: Base-Base interactions energy: -177.760 where: short stacking energy: -101.947 Base-Backbone interact. energy: -0.301 local terms energy: -104.733787 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -26.627 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: 347 Temperature: 1.250000 Total energy: -276.007426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.007426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.151466 (E_RNA) where: Base-Base interactions energy: -179.996 where: short stacking energy: -96.240 Base-Backbone interact. energy: -0.006 local terms energy: -96.148843 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -256.114671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.114671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.236876 (E_RNA) where: Base-Base interactions energy: -161.671 where: short stacking energy: -89.687 Base-Backbone interact. energy: -0.013 local terms energy: -94.552898 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -199.893162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.893162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.081755 (E_RNA) where: Base-Base interactions energy: -132.311 where: short stacking energy: -71.508 Base-Backbone interact. energy: -0.329 local terms energy: -71.441807 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -327.915523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.915523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.932076 (E_RNA) where: Base-Base interactions energy: -214.299 where: short stacking energy: -116.010 Base-Backbone interact. energy: -1.863 local terms energy: -111.770729 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -26.632 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: 348 Temperature: 0.950000 Total energy: -318.027434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.027434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.212326 (E_RNA) where: Base-Base interactions energy: -211.011 where: short stacking energy: -126.364 Base-Backbone interact. energy: -0.044 local terms energy: -107.157551 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -32.068 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: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -298.881555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.881555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.951412 (E_RNA) where: Base-Base interactions energy: -202.408 where: short stacking energy: -96.768 Base-Backbone interact. energy: -0.654 local terms energy: -95.889192 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -297.053946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.053946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.258518 (E_RNA) where: Base-Base interactions energy: -194.821 where: short stacking energy: -104.998 Base-Backbone interact. energy: -0.450 local terms energy: -101.987204 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -27.091 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: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -287.096416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.096416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.332108 (E_RNA) where: Base-Base interactions energy: -182.809 where: short stacking energy: -99.463 Base-Backbone interact. energy: -0.006 local terms energy: -104.517986 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -282.747514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.747514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.041675 (E_RNA) where: Base-Base interactions energy: -182.376 where: short stacking energy: -97.428 Base-Backbone interact. energy: -0.111 local terms energy: -100.554521 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -274.217477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.217477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.500982 (E_RNA) where: Base-Base interactions energy: -168.864 where: short stacking energy: -86.947 Base-Backbone interact. energy: -0.802 local terms energy: -104.834800 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -250.263467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.263467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.604053 (E_RNA) where: Base-Base interactions energy: -159.819 where: short stacking energy: -85.990 Base-Backbone interact. energy: -0.268 local terms energy: -90.516992 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -21.616 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: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -225.066259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.066259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.232446 (E_RNA) where: Base-Base interactions energy: -143.239 where: short stacking energy: -78.225 Base-Backbone interact. energy: 0.240 local terms energy: -85.233172 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -241.828894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.828894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.395246 (E_RNA) where: Base-Base interactions energy: -166.895 where: short stacking energy: -86.883 Base-Backbone interact. energy: -1.235 local terms energy: -74.265171 where: bonds (distance) C4'-P energy: -9.943 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -312.495346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.495346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.743768 (E_RNA) where: Base-Base interactions energy: -205.842 where: short stacking energy: -113.152 Base-Backbone interact. energy: -1.784 local terms energy: -105.118254 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -323.193172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.193172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.300320 (E_RNA) where: Base-Base interactions energy: -206.854 where: short stacking energy: -116.596 Base-Backbone interact. energy: -0.815 local terms energy: -115.631867 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -31.852 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: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -308.460237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.460237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.934442 (E_RNA) where: Base-Base interactions energy: -208.193 where: short stacking energy: -115.332 Base-Backbone interact. energy: -0.136 local terms energy: -100.604768 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -299.568762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.568762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.571122 (E_RNA) where: Base-Base interactions energy: -195.319 where: short stacking energy: -110.702 Base-Backbone interact. energy: -0.035 local terms energy: -104.216247 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -304.893673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.893673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.956804 (E_RNA) where: Base-Base interactions energy: -203.089 where: short stacking energy: -119.460 Base-Backbone interact. energy: -0.415 local terms energy: -101.452584 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -280.782318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.782318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.803395 (E_RNA) where: Base-Base interactions energy: -182.050 where: short stacking energy: -103.503 Base-Backbone interact. energy: -2.535 local terms energy: -96.218132 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -265.540943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.540943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.230184 (E_RNA) where: Base-Base interactions energy: -181.163 where: short stacking energy: -96.217 Base-Backbone interact. energy: -0.424 local terms energy: -84.643004 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -236.110379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.110379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.368982 (E_RNA) where: Base-Base interactions energy: -145.545 where: short stacking energy: -77.532 Base-Backbone interact. energy: -0.846 local terms energy: -89.977449 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -18.218 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: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -269.160153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.160153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.435650 (E_RNA) where: Base-Base interactions energy: -178.539 where: short stacking energy: -96.334 Base-Backbone interact. energy: 0.231 local terms energy: -91.128122 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -245.308743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.308743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.833059 (E_RNA) where: Base-Base interactions energy: -161.605 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.526 local terms energy: -83.701951 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -324.114012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.114012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.149107 (E_RNA) where: Base-Base interactions energy: -205.864 where: short stacking energy: -116.791 Base-Backbone interact. energy: -0.319 local terms energy: -117.965955 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -32.660 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -327.657740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.657740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.991311 (E_RNA) where: Base-Base interactions energy: -203.996 where: short stacking energy: -121.363 Base-Backbone interact. energy: -0.060 local terms energy: -123.934560 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -33.569 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: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -300.369884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.369884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.622700 (E_RNA) where: Base-Base interactions energy: -192.380 where: short stacking energy: -100.514 Base-Backbone interact. energy: -0.612 local terms energy: -107.631014 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -29.542 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: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -290.550207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.550207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.615992 (E_RNA) where: Base-Base interactions energy: -192.170 where: short stacking energy: -105.067 Base-Backbone interact. energy: -0.462 local terms energy: -97.984269 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -291.687715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.687715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.989090 (E_RNA) where: Base-Base interactions energy: -190.804 where: short stacking energy: -106.985 Base-Backbone interact. energy: -0.935 local terms energy: -100.250472 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -26.311 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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -275.277953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.277953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.467039 (E_RNA) where: Base-Base interactions energy: -185.123 where: short stacking energy: -105.757 Base-Backbone interact. energy: -1.025 local terms energy: -89.318853 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -275.568001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.568001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.729602 (E_RNA) where: Base-Base interactions energy: -176.512 where: short stacking energy: -101.232 Base-Backbone interact. energy: 0.265 local terms energy: -99.482669 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -28.218 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: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -254.121895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.121895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.198247 (E_RNA) where: Base-Base interactions energy: -167.864 where: short stacking energy: -90.357 Base-Backbone interact. energy: -0.037 local terms energy: -87.297134 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -18.251 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: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -269.626914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.626914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.023855 (E_RNA) where: Base-Base interactions energy: -174.356 where: short stacking energy: -91.256 Base-Backbone interact. energy: -1.502 local terms energy: -94.165284 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -256.001620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.001620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.333067 (E_RNA) where: Base-Base interactions energy: -164.587 where: short stacking energy: -83.872 Base-Backbone interact. energy: -0.245 local terms energy: -91.501123 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -22.485 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: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -319.150758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.150758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.462796 (E_RNA) where: Base-Base interactions energy: -211.140 where: short stacking energy: -111.382 Base-Backbone interact. energy: -0.221 local terms energy: -108.101036 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -314.087036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.087036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.419551 (E_RNA) where: Base-Base interactions energy: -207.065 where: short stacking energy: -115.790 Base-Backbone interact. energy: -1.221 local terms energy: -106.134263 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -313.264724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.264724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.617307 (E_RNA) where: Base-Base interactions energy: -196.934 where: short stacking energy: -108.777 Base-Backbone interact. energy: -0.097 local terms energy: -116.586395 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -32.845 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: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -307.758779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.758779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.809749 (E_RNA) where: Base-Base interactions energy: -195.946 where: short stacking energy: -119.858 Base-Backbone interact. energy: -0.614 local terms energy: -111.249457 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -30.939 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: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -285.312024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.312024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.878685 (E_RNA) where: Base-Base interactions energy: -194.145 where: short stacking energy: -107.416 Base-Backbone interact. energy: -0.244 local terms energy: -91.489567 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -29.384 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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -281.717792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.717792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.778649 (E_RNA) where: Base-Base interactions energy: -179.898 where: short stacking energy: -96.047 Base-Backbone interact. energy: -0.285 local terms energy: -101.596030 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -25.397 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: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -257.303941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.303941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.284993 (E_RNA) where: Base-Base interactions energy: -161.506 where: short stacking energy: -92.945 Base-Backbone interact. energy: -0.917 local terms energy: -95.862023 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -257.555266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.555266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.718713 (E_RNA) where: Base-Base interactions energy: -166.705 where: short stacking energy: -94.647 Base-Backbone interact. energy: -1.542 local terms energy: -89.471527 where: bonds (distance) C4'-P energy: -7.401 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -263.183171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.183171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.517636 (E_RNA) where: Base-Base interactions energy: -169.641 where: short stacking energy: -93.391 Base-Backbone interact. energy: -0.250 local terms energy: -93.626809 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -247.602402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.602402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.626488 (E_RNA) where: Base-Base interactions energy: -166.918 where: short stacking energy: -88.246 Base-Backbone interact. energy: 3.489 local terms energy: -84.198000 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -322.956194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.956194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.564685 (E_RNA) where: Base-Base interactions energy: -214.066 where: short stacking energy: -114.303 Base-Backbone interact. energy: -0.830 local terms energy: -108.668534 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -32.434 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: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -316.232937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.232937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.373244 (E_RNA) where: Base-Base interactions energy: -203.813 where: short stacking energy: -115.453 Base-Backbone interact. energy: -0.854 local terms energy: -111.706361 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -312.398586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.398586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.536408 (E_RNA) where: Base-Base interactions energy: -202.258 where: short stacking energy: -117.706 Base-Backbone interact. energy: -1.005 local terms energy: -109.273995 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -297.835838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.835838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.060922 (E_RNA) where: Base-Base interactions energy: -192.883 where: short stacking energy: -112.452 Base-Backbone interact. energy: -0.027 local terms energy: -105.150494 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -282.297797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.297797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.466092 (E_RNA) where: Base-Base interactions energy: -186.006 where: short stacking energy: -104.256 Base-Backbone interact. energy: -0.296 local terms energy: -96.164005 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -29.407 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: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -276.547641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.547641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.661856 (E_RNA) where: Base-Base interactions energy: -180.738 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.565 local terms energy: -95.358882 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -270.285991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.285991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.533624 (E_RNA) where: Base-Base interactions energy: -177.471 where: short stacking energy: -97.489 Base-Backbone interact. energy: -0.704 local terms energy: -92.358230 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -264.670531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.670531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.214962 (E_RNA) where: Base-Base interactions energy: -167.196 where: short stacking energy: -90.855 Base-Backbone interact. energy: -0.968 local terms energy: -97.050249 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -23.517 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: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -257.944703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.944703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.110065 (E_RNA) where: Base-Base interactions energy: -168.914 where: short stacking energy: -85.522 Base-Backbone interact. energy: -0.999 local terms energy: -88.197330 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -252.189518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.189518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.315435 (E_RNA) where: Base-Base interactions energy: -165.404 where: short stacking energy: -84.961 Base-Backbone interact. energy: 0.289 local terms energy: -87.200349 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -315.724938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.724938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.828266 (E_RNA) where: Base-Base interactions energy: -202.761 where: short stacking energy: -109.047 Base-Backbone interact. energy: -0.304 local terms energy: -112.763658 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -314.102232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.102232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.169273 (E_RNA) where: Base-Base interactions energy: -213.043 where: short stacking energy: -115.199 Base-Backbone interact. energy: -0.128 local terms energy: -100.999007 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -30.684 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: 353 Temperature: 1.000000 Total energy: -307.377010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.377010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.500911 (E_RNA) where: Base-Base interactions energy: -199.595 where: short stacking energy: -107.565 Base-Backbone interact. energy: 0.071 local terms energy: -107.976457 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -298.637862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.637862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.944284 (E_RNA) where: Base-Base interactions energy: -198.519 where: short stacking energy: -107.582 Base-Backbone interact. energy: -0.001 local terms energy: -100.423650 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -297.620310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.620310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.872180 (E_RNA) where: Base-Base interactions energy: -191.948 where: short stacking energy: -106.110 Base-Backbone interact. energy: -0.852 local terms energy: -105.071611 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -281.296763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.296763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.841990 (E_RNA) where: Base-Base interactions energy: -192.683 where: short stacking energy: -105.767 Base-Backbone interact. energy: -0.641 local terms energy: -91.517043 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -271.762274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.762274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.141966 (E_RNA) where: Base-Base interactions energy: -178.335 where: short stacking energy: -96.796 Base-Backbone interact. energy: -0.057 local terms energy: -93.749540 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -25.933 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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -259.976266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.976266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.522177 (E_RNA) where: Base-Base interactions energy: -161.056 where: short stacking energy: -85.691 Base-Backbone interact. energy: -0.185 local terms energy: -99.281547 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -265.145466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.145466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.379863 (E_RNA) where: Base-Base interactions energy: -174.049 where: short stacking energy: -90.728 Base-Backbone interact. energy: -0.133 local terms energy: -91.197847 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -245.689848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.689848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.867192 (E_RNA) where: Base-Base interactions energy: -162.948 where: short stacking energy: -83.473 Base-Backbone interact. energy: -0.266 local terms energy: -82.652884 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -324.674628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.674628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.706797 (E_RNA) where: Base-Base interactions energy: -216.705 where: short stacking energy: -112.060 Base-Backbone interact. energy: -0.544 local terms energy: -107.457976 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -26.324 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: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -311.515142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.515142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.085583 (E_RNA) where: Base-Base interactions energy: -203.143 where: short stacking energy: -109.618 Base-Backbone interact. energy: -2.146 local terms energy: -106.796113 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -308.121759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.121759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.159563 (E_RNA) where: Base-Base interactions energy: -207.256 where: short stacking energy: -112.616 Base-Backbone interact. energy: -0.911 local terms energy: -99.991951 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -300.889545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.889545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.057420 (E_RNA) where: Base-Base interactions energy: -194.586 where: short stacking energy: -107.748 Base-Backbone interact. energy: -0.124 local terms energy: -106.347355 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -283.100490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.100490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.304350 (E_RNA) where: Base-Base interactions energy: -186.542 where: short stacking energy: -107.017 Base-Backbone interact. energy: -0.725 local terms energy: -100.037404 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 4.204 (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: 354 Temperature: 1.150000 Total energy: -275.515223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.515223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.651660 (E_RNA) where: Base-Base interactions energy: -180.298 where: short stacking energy: -95.181 Base-Backbone interact. energy: -0.180 local terms energy: -95.173583 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -285.600453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.600453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.668134 (E_RNA) where: Base-Base interactions energy: -187.283 where: short stacking energy: -97.980 Base-Backbone interact. energy: -0.846 local terms energy: -97.539312 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -28.267 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -267.808201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.808201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.672946 (E_RNA) where: Base-Base interactions energy: -180.591 where: short stacking energy: -98.033 Base-Backbone interact. energy: -0.037 local terms energy: -88.045075 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -22.490 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: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -251.434343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.434343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.516601 (E_RNA) where: Base-Base interactions energy: -162.359 where: short stacking energy: -79.718 Base-Backbone interact. energy: -2.964 local terms energy: -86.194168 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -241.649808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.649808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.867890 (E_RNA) where: Base-Base interactions energy: -155.598 where: short stacking energy: -80.952 Base-Backbone interact. energy: -1.669 local terms energy: -84.601030 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -331.195259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.195259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.298918 (E_RNA) where: Base-Base interactions energy: -218.761 where: short stacking energy: -128.693 Base-Backbone interact. energy: -0.452 local terms energy: -112.085834 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -31.422 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -322.722928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.722928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.818760 (E_RNA) where: Base-Base interactions energy: -213.030 where: short stacking energy: -123.058 Base-Backbone interact. energy: -0.673 local terms energy: -109.116111 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -29.624 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: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -298.629484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.629484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.805518 (E_RNA) where: Base-Base interactions energy: -194.505 where: short stacking energy: -108.547 Base-Backbone interact. energy: -1.389 local terms energy: -102.910819 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -295.005159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.005159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.998116 (E_RNA) where: Base-Base interactions energy: -187.295 where: short stacking energy: -113.780 Base-Backbone interact. energy: -0.008 local terms energy: -111.695462 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -279.648729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.648729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.737627 (E_RNA) where: Base-Base interactions energy: -191.727 where: short stacking energy: -93.426 Base-Backbone interact. energy: 0.327 local terms energy: -88.337959 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -22.202 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: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -285.390554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.390554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.517702 (E_RNA) where: Base-Base interactions energy: -187.381 where: short stacking energy: -104.938 Base-Backbone interact. energy: -0.510 local terms energy: -97.626431 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -27.296 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: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -276.837264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.837264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.930660 (E_RNA) where: Base-Base interactions energy: -172.600 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.253 local terms energy: -104.078265 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -254.104894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.104894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.434338 (E_RNA) where: Base-Base interactions energy: -158.393 where: short stacking energy: -75.862 Base-Backbone interact. energy: -0.897 local terms energy: -95.144525 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -26.957 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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -266.062602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.062602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.321615 (E_RNA) where: Base-Base interactions energy: -169.383 where: short stacking energy: -92.094 Base-Backbone interact. energy: -0.677 local terms energy: -96.261599 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -248.855341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.855341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.721124 (E_RNA) where: Base-Base interactions energy: -165.902 where: short stacking energy: -91.453 Base-Backbone interact. energy: -0.768 local terms energy: -83.051479 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -22.309 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -327.789024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.789024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.075984 (E_RNA) where: Base-Base interactions energy: -220.510 where: short stacking energy: -130.352 Base-Backbone interact. energy: -0.588 local terms energy: -106.978198 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -317.821761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.821761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.046131 (E_RNA) where: Base-Base interactions energy: -208.442 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.286 local terms energy: -109.318246 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -31.844 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: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -303.789949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.789949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.881169 (E_RNA) where: Base-Base interactions energy: -203.480 where: short stacking energy: -119.246 Base-Backbone interact. energy: -0.003 local terms energy: -104.398569 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 4.091 (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: 356 Temperature: 1.050000 Total energy: -304.935724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.935724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.339492 (E_RNA) where: Base-Base interactions energy: -207.713 where: short stacking energy: -117.157 Base-Backbone interact. energy: -0.908 local terms energy: -96.718370 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -28.228 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: 356 Temperature: 1.100000 Total energy: -287.989269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.989269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.130857 (E_RNA) where: Base-Base interactions energy: -186.537 where: short stacking energy: -95.835 Base-Backbone interact. energy: -0.132 local terms energy: -101.462796 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -25.432 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: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -277.023587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.023587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.148995 (E_RNA) where: Base-Base interactions energy: -180.662 where: short stacking energy: -107.131 Base-Backbone interact. energy: -1.518 local terms energy: -94.968627 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -24.802 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: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -264.095271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.095271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.275371 (E_RNA) where: Base-Base interactions energy: -167.817 where: short stacking energy: -88.558 Base-Backbone interact. energy: -0.947 local terms energy: -95.511146 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -22.053 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: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -252.870056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.870056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.971376 (E_RNA) where: Base-Base interactions energy: -174.333 where: short stacking energy: -98.634 Base-Backbone interact. energy: -0.126 local terms energy: -78.512322 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -263.647190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.647190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.934215 (E_RNA) where: Base-Base interactions energy: -175.499 where: short stacking energy: -92.230 Base-Backbone interact. energy: 1.091 local terms energy: -89.526098 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -21.454 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: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -252.973147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.973147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.164929 (E_RNA) where: Base-Base interactions energy: -157.228 where: short stacking energy: -79.922 Base-Backbone interact. energy: -1.199 local terms energy: -94.737202 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -323.703597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.703597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.942009 (E_RNA) where: Base-Base interactions energy: -206.869 where: short stacking energy: -127.416 Base-Backbone interact. energy: -0.696 local terms energy: -116.377036 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -31.696 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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -317.757312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.757312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.795933 (E_RNA) where: Base-Base interactions energy: -203.430 where: short stacking energy: -119.638 Base-Backbone interact. energy: 0.473 local terms energy: -114.839562 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -35.176 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: 357 Temperature: 1.000000 Total energy: -307.032497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.032497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.653018 (E_RNA) where: Base-Base interactions energy: -195.956 where: short stacking energy: -107.286 Base-Backbone interact. energy: -1.272 local terms energy: -110.425395 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -304.871685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.871685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.913314 (E_RNA) where: Base-Base interactions energy: -200.062 where: short stacking energy: -118.323 Base-Backbone interact. energy: -0.165 local terms energy: -104.686670 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -295.052998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.052998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.185291 (E_RNA) where: Base-Base interactions energy: -192.299 where: short stacking energy: -108.947 Base-Backbone interact. energy: -0.006 local terms energy: -102.879864 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -268.974947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.974947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.128348 (E_RNA) where: Base-Base interactions energy: -176.698 where: short stacking energy: -92.278 Base-Backbone interact. energy: -0.415 local terms energy: -92.015297 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -285.779373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.779373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.903593 (E_RNA) where: Base-Base interactions energy: -186.646 where: short stacking energy: -99.575 Base-Backbone interact. energy: -1.378 local terms energy: -97.879697 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -265.829582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.829582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.039152 (E_RNA) where: Base-Base interactions energy: -170.549 where: short stacking energy: -86.766 Base-Backbone interact. energy: -0.687 local terms energy: -94.802840 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -22.649 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: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -243.779826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.779826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.169897 (E_RNA) where: Base-Base interactions energy: -154.973 where: short stacking energy: -77.419 Base-Backbone interact. energy: 1.324 local terms energy: -90.520369 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -255.153720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.153720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.245971 (E_RNA) where: Base-Base interactions energy: -167.071 where: short stacking energy: -86.291 Base-Backbone interact. energy: -0.102 local terms energy: -88.073124 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -315.949281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.949281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.025518 (E_RNA) where: Base-Base interactions energy: -202.310 where: short stacking energy: -117.073 Base-Backbone interact. energy: -0.353 local terms energy: -113.362583 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -29.785 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -317.624654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.624654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.811004 (E_RNA) where: Base-Base interactions energy: -201.870 where: short stacking energy: -123.017 Base-Backbone interact. energy: -0.148 local terms energy: -115.793107 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -31.431 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: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -301.908246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.908246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.977136 (E_RNA) where: Base-Base interactions energy: -203.296 where: short stacking energy: -118.821 Base-Backbone interact. energy: -0.609 local terms energy: -98.072079 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -291.205087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.205087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.437624 (E_RNA) where: Base-Base interactions energy: -194.401 where: short stacking energy: -104.533 Base-Backbone interact. energy: -0.004 local terms energy: -97.032249 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -25.446 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: 358 Temperature: 1.100000 Total energy: -288.944022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.944022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.999580 (E_RNA) where: Base-Base interactions energy: -186.134 where: short stacking energy: -95.101 Base-Backbone interact. energy: -1.153 local terms energy: -101.712614 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -25.710 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -293.848000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.848000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.896691 (E_RNA) where: Base-Base interactions energy: -185.074 where: short stacking energy: -104.357 Base-Backbone interact. energy: -0.135 local terms energy: -108.688084 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -26.887 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: 358 Temperature: 1.200000 Total energy: -279.991991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.991991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.547360 (E_RNA) where: Base-Base interactions energy: -179.622 where: short stacking energy: -99.841 Base-Backbone interact. energy: -0.961 local terms energy: -99.964605 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -23.593 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: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -277.130630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.130630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.417134 (E_RNA) where: Base-Base interactions energy: -180.142 where: short stacking energy: -98.703 Base-Backbone interact. energy: 0.403 local terms energy: -97.677823 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -264.783722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.783722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.048136 (E_RNA) where: Base-Base interactions energy: -166.010 where: short stacking energy: -93.700 Base-Backbone interact. energy: -0.922 local terms energy: -98.115828 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -26.554 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: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -255.875195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.875195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.242107 (E_RNA) where: Base-Base interactions energy: -171.537 where: short stacking energy: -93.870 Base-Backbone interact. energy: -0.838 local terms energy: -83.867463 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -323.682132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.682132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.943147 (E_RNA) where: Base-Base interactions energy: -218.125 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.024 local terms energy: -105.793225 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -28.676 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: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -312.100842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.100842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.127108 (E_RNA) where: Base-Base interactions energy: -198.571 where: short stacking energy: -114.432 Base-Backbone interact. energy: -1.765 local terms energy: -111.791060 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -311.584682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.584682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.630157 (E_RNA) where: Base-Base interactions energy: -195.342 where: short stacking energy: -108.533 Base-Backbone interact. energy: -1.214 local terms energy: -115.074105 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -309.694673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.694673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.970149 (E_RNA) where: Base-Base interactions energy: -195.469 where: short stacking energy: -113.747 Base-Backbone interact. energy: -1.506 local terms energy: -112.995083 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -31.723 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: 359 Temperature: 1.100000 Total energy: -292.639867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.639867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.782572 (E_RNA) where: Base-Base interactions energy: -193.237 where: short stacking energy: -115.845 Base-Backbone interact. energy: -0.920 local terms energy: -98.625405 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -30.012 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: 359 Temperature: 1.150000 Total energy: -298.237675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.237675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.378461 (E_RNA) where: Base-Base interactions energy: -186.008 where: short stacking energy: -100.648 Base-Backbone interact. energy: -0.870 local terms energy: -111.500241 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -30.780 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: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -273.136654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.136654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.675022 (E_RNA) where: Base-Base interactions energy: -173.811 where: short stacking energy: -88.156 Base-Backbone interact. energy: -0.429 local terms energy: -99.435285 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -27.287 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: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -275.008090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.008090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.443061 (E_RNA) where: Base-Base interactions energy: -176.162 where: short stacking energy: -89.367 Base-Backbone interact. energy: 0.163 local terms energy: -99.443469 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -259.762990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.762990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.815318 (E_RNA) where: Base-Base interactions energy: -172.939 where: short stacking energy: -89.305 Base-Backbone interact. energy: 4.237 local terms energy: -91.113736 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -247.540162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.540162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.799201 (E_RNA) where: Base-Base interactions energy: -167.816 where: short stacking energy: -83.064 Base-Backbone interact. energy: -0.576 local terms energy: -79.407816 where: bonds (distance) C4'-P energy: -8.532 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -18.978 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: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -314.005098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.005098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.218677 (E_RNA) where: Base-Base interactions energy: -205.743 where: short stacking energy: -110.857 Base-Backbone interact. energy: -0.700 local terms energy: -107.775374 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -26.028 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: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -317.857411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.857411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.933590 (E_RNA) where: Base-Base interactions energy: -207.026 where: short stacking energy: -112.457 Base-Backbone interact. energy: -0.752 local terms energy: -110.156118 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -30.006 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: 360 Temperature: 1.000000 Total energy: -304.495799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.495799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.497317 (E_RNA) where: Base-Base interactions energy: -202.198 where: short stacking energy: -108.253 Base-Backbone interact. energy: -0.754 local terms energy: -101.544904 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -298.230875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.230875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.570872 (E_RNA) where: Base-Base interactions energy: -197.493 where: short stacking energy: -114.820 Base-Backbone interact. energy: -0.955 local terms energy: -100.122471 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -296.026134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.026134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.057999 (E_RNA) where: Base-Base interactions energy: -190.791 where: short stacking energy: -109.660 Base-Backbone interact. energy: -0.560 local terms energy: -104.706756 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -295.611374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.611374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.712662 (E_RNA) where: Base-Base interactions energy: -188.803 where: short stacking energy: -110.081 Base-Backbone interact. energy: 0.132 local terms energy: -107.041366 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -25.986 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: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -261.958938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.958938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.118774 (E_RNA) where: Base-Base interactions energy: -177.365 where: short stacking energy: -91.562 Base-Backbone interact. energy: -0.416 local terms energy: -84.338262 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -22.791 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: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -264.587281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.587281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.718240 (E_RNA) where: Base-Base interactions energy: -173.331 where: short stacking energy: -95.094 Base-Backbone interact. energy: -0.339 local terms energy: -91.047834 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -22.913 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: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -254.929324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.929324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.434407 (E_RNA) where: Base-Base interactions energy: -169.932 where: short stacking energy: -86.824 Base-Backbone interact. energy: -0.020 local terms energy: -85.482250 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -22.470 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: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -256.243030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.243030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.356830 (E_RNA) where: Base-Base interactions energy: -177.995 where: short stacking energy: -91.329 Base-Backbone interact. energy: -0.112 local terms energy: -78.249733 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -315.004893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.004893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.150521 (E_RNA) where: Base-Base interactions energy: -206.822 where: short stacking energy: -116.370 Base-Backbone interact. energy: -0.196 local terms energy: -108.132842 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -28.375 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: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -318.747777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.747777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.878312 (E_RNA) where: Base-Base interactions energy: -202.406 where: short stacking energy: -110.490 Base-Backbone interact. energy: -0.676 local terms energy: -115.796395 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -30.407 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: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -304.229668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.229668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.527252 (E_RNA) where: Base-Base interactions energy: -198.602 where: short stacking energy: -110.462 Base-Backbone interact. energy: 0.080 local terms energy: -106.005361 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -302.958701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.958701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.312989 (E_RNA) where: Base-Base interactions energy: -199.785 where: short stacking energy: -108.476 Base-Backbone interact. energy: -1.736 local terms energy: -101.791026 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -23.738 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: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -297.761909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.761909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.907602 (E_RNA) where: Base-Base interactions energy: -191.254 where: short stacking energy: -107.541 Base-Backbone interact. energy: -1.159 local terms energy: -105.494651 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -282.028164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.028164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.446148 (E_RNA) where: Base-Base interactions energy: -185.114 where: short stacking energy: -94.833 Base-Backbone interact. energy: -0.043 local terms energy: -97.289343 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -270.243101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.243101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.589616 (E_RNA) where: Base-Base interactions energy: -175.014 where: short stacking energy: -90.135 Base-Backbone interact. energy: -0.293 local terms energy: -95.282361 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -27.240 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: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -264.349863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.349863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.349863 (E_RNA) where: Base-Base interactions energy: -175.110 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.321 local terms energy: -88.918740 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -261.692919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.692919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.236697 (E_RNA) where: Base-Base interactions energy: -166.789 where: short stacking energy: -90.525 Base-Backbone interact. energy: -0.453 local terms energy: -94.994555 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -237.342152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.342152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.468066 (E_RNA) where: Base-Base interactions energy: -160.232 where: short stacking energy: -98.763 Base-Backbone interact. energy: -0.368 local terms energy: -77.867861 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -22.342 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -312.013528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.013528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.231417 (E_RNA) where: Base-Base interactions energy: -198.168 where: short stacking energy: -115.040 Base-Backbone interact. energy: -0.625 local terms energy: -113.438548 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -28.384 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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -310.345268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.345268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.473550 (E_RNA) where: Base-Base interactions energy: -206.780 where: short stacking energy: -116.204 Base-Backbone interact. energy: -1.165 local terms energy: -102.528744 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -28.654 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: 362 Temperature: 1.000000 Total energy: -298.589793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.589793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.882066 (E_RNA) where: Base-Base interactions energy: -199.768 where: short stacking energy: -110.733 Base-Backbone interact. energy: -0.209 local terms energy: -98.904910 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -298.365708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.365708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.579349 (E_RNA) where: Base-Base interactions energy: -192.139 where: short stacking energy: -113.338 Base-Backbone interact. energy: -0.156 local terms energy: -106.283876 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -28.289 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -282.268321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.268321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.326259 (E_RNA) where: Base-Base interactions energy: -181.532 where: short stacking energy: -96.485 Base-Backbone interact. energy: -1.149 local terms energy: -99.645683 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -22.707 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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -285.486146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.486146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.011237 (E_RNA) where: Base-Base interactions energy: -173.466 where: short stacking energy: -100.446 Base-Backbone interact. energy: -0.916 local terms energy: -111.628580 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -271.611700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.611700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.017723 (E_RNA) where: Base-Base interactions energy: -180.853 where: short stacking energy: -96.941 Base-Backbone interact. energy: -0.144 local terms energy: -91.020401 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -275.519223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.519223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.602595 (E_RNA) where: Base-Base interactions energy: -191.313 where: short stacking energy: -104.948 Base-Backbone interact. energy: -0.229 local terms energy: -84.060645 where: bonds (distance) C4'-P energy: -9.454 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -258.212294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.212294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.493034 (E_RNA) where: Base-Base interactions energy: -167.762 where: short stacking energy: -89.017 Base-Backbone interact. energy: -0.318 local terms energy: -90.413375 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -222.106090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.106090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.829052 (E_RNA) where: Base-Base interactions energy: -141.207 where: short stacking energy: -80.365 Base-Backbone interact. energy: -1.512 local terms energy: -80.110279 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -14.040 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: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -323.634229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.634229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.903056 (E_RNA) where: Base-Base interactions energy: -209.748 where: short stacking energy: -123.284 Base-Backbone interact. energy: -0.692 local terms energy: -113.463227 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -315.102069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.102069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.143298 (E_RNA) where: Base-Base interactions energy: -208.783 where: short stacking energy: -110.154 Base-Backbone interact. energy: -1.059 local terms energy: -105.301041 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -306.696693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.696693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.180435 (E_RNA) where: Base-Base interactions energy: -196.201 where: short stacking energy: -117.665 Base-Backbone interact. energy: -0.005 local terms energy: -110.974455 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -298.600541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.600541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.939707 (E_RNA) where: Base-Base interactions energy: -203.122 where: short stacking energy: -106.620 Base-Backbone interact. energy: -0.002 local terms energy: -95.816115 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -292.119038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.119038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.368716 (E_RNA) where: Base-Base interactions energy: -190.332 where: short stacking energy: -110.995 Base-Backbone interact. energy: -0.480 local terms energy: -101.557032 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -27.560 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: 363 Temperature: 1.150000 Total energy: -281.255679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.255679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.521973 (E_RNA) where: Base-Base interactions energy: -185.889 where: short stacking energy: -106.978 Base-Backbone interact. energy: 0.050 local terms energy: -95.683165 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -275.333108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.333108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.649670 (E_RNA) where: Base-Base interactions energy: -181.292 where: short stacking energy: -100.323 Base-Backbone interact. energy: -0.852 local terms energy: -93.505184 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -25.855 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: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -260.660868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.660868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.424673 (E_RNA) where: Base-Base interactions energy: -170.634 where: short stacking energy: -92.692 Base-Backbone interact. energy: -0.035 local terms energy: -90.755585 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -254.599721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.599721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.344895 (E_RNA) where: Base-Base interactions energy: -171.055 where: short stacking energy: -91.093 Base-Backbone interact. energy: -0.476 local terms energy: -86.814466 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -208.241406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.241406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.431000 (E_RNA) where: Base-Base interactions energy: -138.717 where: short stacking energy: -66.459 Base-Backbone interact. energy: -1.166 local terms energy: -68.548095 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -11.141 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: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -313.250646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.250646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.475841 (E_RNA) where: Base-Base interactions energy: -201.869 where: short stacking energy: -105.871 Base-Backbone interact. energy: -0.011 local terms energy: -111.595380 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -24.685 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: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -323.843285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.843285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.033259 (E_RNA) where: Base-Base interactions energy: -210.377 where: short stacking energy: -110.596 Base-Backbone interact. energy: -0.729 local terms energy: -112.927409 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -309.818038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.818038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.082229 (E_RNA) where: Base-Base interactions energy: -196.248 where: short stacking energy: -114.853 Base-Backbone interact. energy: -1.527 local terms energy: -112.307070 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -31.902 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: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -293.363434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.363434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.463797 (E_RNA) where: Base-Base interactions energy: -188.172 where: short stacking energy: -106.161 Base-Backbone interact. energy: 1.147 local terms energy: -106.438602 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -24.433 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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -299.070080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.070080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.093677 (E_RNA) where: Base-Base interactions energy: -197.145 where: short stacking energy: -112.769 Base-Backbone interact. energy: -0.009 local terms energy: -101.939508 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -29.220 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: 364 Temperature: 1.150000 Total energy: -279.618140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.618140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.368999 (E_RNA) where: Base-Base interactions energy: -179.449 where: short stacking energy: -95.513 Base-Backbone interact. energy: 0.076 local terms energy: -100.996474 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -24.801 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: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -282.780923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.780923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.970192 (E_RNA) where: Base-Base interactions energy: -187.449 where: short stacking energy: -114.118 Base-Backbone interact. energy: -0.243 local terms energy: -95.278606 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -263.041642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.041642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.244363 (E_RNA) where: Base-Base interactions energy: -169.239 where: short stacking energy: -89.083 Base-Backbone interact. energy: -0.015 local terms energy: -93.990287 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -21.933 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: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -240.311120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.311120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.396102 (E_RNA) where: Base-Base interactions energy: -157.269 where: short stacking energy: -91.712 Base-Backbone interact. energy: -0.080 local terms energy: -86.046261 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -206.034468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.034468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.542254 (E_RNA) where: Base-Base interactions energy: -133.042 where: short stacking energy: -70.129 Base-Backbone interact. energy: -0.200 local terms energy: -78.300747 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 5.508 (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: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -312.523978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.523978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.620792 (E_RNA) where: Base-Base interactions energy: -202.465 where: short stacking energy: -110.691 Base-Backbone interact. energy: -0.838 local terms energy: -109.317405 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -318.665313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.665313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.296330 (E_RNA) where: Base-Base interactions energy: -206.998 where: short stacking energy: -107.733 Base-Backbone interact. energy: -0.841 local terms energy: -111.457053 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -29.309 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: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -314.055079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.055079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.165846 (E_RNA) where: Base-Base interactions energy: -201.179 where: short stacking energy: -114.934 Base-Backbone interact. energy: -0.625 local terms energy: -112.361506 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -32.738 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: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -293.741046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.741046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.938129 (E_RNA) where: Base-Base interactions energy: -184.898 where: short stacking energy: -103.431 Base-Backbone interact. energy: -0.989 local terms energy: -108.051289 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -29.098 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: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -294.331289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.331289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.406745 (E_RNA) where: Base-Base interactions energy: -192.729 where: short stacking energy: -97.716 Base-Backbone interact. energy: -1.307 local terms energy: -100.370253 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -23.048 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: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -289.242182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.242182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.913209 (E_RNA) where: Base-Base interactions energy: -191.955 where: short stacking energy: -113.556 Base-Backbone interact. energy: -0.048 local terms energy: -100.910217 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 3.671 (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: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -276.546700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.546700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.642673 (E_RNA) where: Base-Base interactions energy: -183.360 where: short stacking energy: -99.372 Base-Backbone interact. energy: 1.259 local terms energy: -94.541729 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -268.256667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.256667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.853304 (E_RNA) where: Base-Base interactions energy: -174.267 where: short stacking energy: -96.308 Base-Backbone interact. energy: -0.276 local terms energy: -94.310259 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -25.074 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: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -245.863461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.863461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.216280 (E_RNA) where: Base-Base interactions energy: -157.040 where: short stacking energy: -79.245 Base-Backbone interact. energy: -0.705 local terms energy: -90.470994 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -226.297692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.297692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.417384 (E_RNA) where: Base-Base interactions energy: -142.276 where: short stacking energy: -69.254 Base-Backbone interact. energy: -0.036 local terms energy: -85.104734 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -334.196621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.196621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.493082 (E_RNA) where: Base-Base interactions energy: -219.853 where: short stacking energy: -119.256 Base-Backbone interact. energy: -0.735 local terms energy: -113.904924 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -32.953 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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -303.962235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.962235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.004501 (E_RNA) where: Base-Base interactions energy: -196.605 where: short stacking energy: -105.631 Base-Backbone interact. energy: -1.782 local terms energy: -105.617992 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -318.173451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.173451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.215932 (E_RNA) where: Base-Base interactions energy: -203.434 where: short stacking energy: -119.123 Base-Backbone interact. energy: -0.027 local terms energy: -114.755491 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -289.398297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.398297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.479066 (E_RNA) where: Base-Base interactions energy: -196.559 where: short stacking energy: -113.619 Base-Backbone interact. energy: -0.420 local terms energy: -92.500143 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -301.784753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.784753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.506087 (E_RNA) where: Base-Base interactions energy: -195.824 where: short stacking energy: -119.387 Base-Backbone interact. energy: 0.523 local terms energy: -110.205459 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -286.752232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.752232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.899098 (E_RNA) where: Base-Base interactions energy: -196.063 where: short stacking energy: -106.870 Base-Backbone interact. energy: 0.464 local terms energy: -91.300069 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -25.695 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: 366 Temperature: 1.200000 Total energy: -276.588403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.588403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.866196 (E_RNA) where: Base-Base interactions energy: -185.175 where: short stacking energy: -98.685 Base-Backbone interact. energy: -0.302 local terms energy: -91.389198 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -265.039864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.039864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.236694 (E_RNA) where: Base-Base interactions energy: -175.224 where: short stacking energy: -94.768 Base-Backbone interact. energy: -0.421 local terms energy: -89.591312 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -248.048269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.048269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.227203 (E_RNA) where: Base-Base interactions energy: -166.645 where: short stacking energy: -87.143 Base-Backbone interact. energy: 1.586 local terms energy: -83.168586 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -1.349 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -229.692453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.692453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.944136 (E_RNA) where: Base-Base interactions energy: -146.580 where: short stacking energy: -73.059 Base-Backbone interact. energy: -0.390 local terms energy: -82.973487 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -16.606 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: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -330.751833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.751833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.816576 (E_RNA) where: Base-Base interactions energy: -217.225 where: short stacking energy: -119.102 Base-Backbone interact. energy: -2.079 local terms energy: -111.513108 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -31.261 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: 367 Temperature: 0.950000 Total energy: -317.019795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.019795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.158556 (E_RNA) where: Base-Base interactions energy: -208.447 where: short stacking energy: -123.463 Base-Backbone interact. energy: -0.070 local terms energy: -108.641489 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -32.546 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: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -307.093593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.093593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.552938 (E_RNA) where: Base-Base interactions energy: -196.265 where: short stacking energy: -114.557 Base-Backbone interact. energy: -0.059 local terms energy: -111.228330 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -300.996379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.996379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.656912 (E_RNA) where: Base-Base interactions energy: -202.182 where: short stacking energy: -116.097 Base-Backbone interact. energy: -0.059 local terms energy: -100.415951 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -276.652418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.652418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.024727 (E_RNA) where: Base-Base interactions energy: -178.117 where: short stacking energy: -95.840 Base-Backbone interact. energy: -0.322 local terms energy: -98.585829 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -26.455 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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -275.762709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.762709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.284807 (E_RNA) where: Base-Base interactions energy: -177.129 where: short stacking energy: -86.689 Base-Backbone interact. energy: -0.677 local terms energy: -98.479145 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -24.186 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: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -277.149656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.149656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.224809 (E_RNA) where: Base-Base interactions energy: -180.647 where: short stacking energy: -95.895 Base-Backbone interact. energy: -0.316 local terms energy: -96.262088 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -23.812 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: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -257.082183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.082183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.370414 (E_RNA) where: Base-Base interactions energy: -167.536 where: short stacking energy: -87.371 Base-Backbone interact. energy: -0.226 local terms energy: -89.608576 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -255.206328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.206328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.267781 (E_RNA) where: Base-Base interactions energy: -169.234 where: short stacking energy: -92.964 Base-Backbone interact. energy: -1.077 local terms energy: -84.957307 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -245.106425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.106425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.566123 (E_RNA) where: Base-Base interactions energy: -159.242 where: short stacking energy: -94.122 Base-Backbone interact. energy: -0.087 local terms energy: -86.237904 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -15.498 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: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -322.647663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.647663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.784190 (E_RNA) where: Base-Base interactions energy: -210.342 where: short stacking energy: -121.787 Base-Backbone interact. energy: -0.501 local terms energy: -111.941392 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -322.975946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.975946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.185221 (E_RNA) where: Base-Base interactions energy: -216.576 where: short stacking energy: -116.850 Base-Backbone interact. energy: -1.730 local terms energy: -104.879210 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -25.982 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: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -296.859799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.859799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.028451 (E_RNA) where: Base-Base interactions energy: -196.335 where: short stacking energy: -108.848 Base-Backbone interact. energy: -0.163 local terms energy: -100.531118 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -23.641 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: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -298.433178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.433178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.528032 (E_RNA) where: Base-Base interactions energy: -192.640 where: short stacking energy: -107.464 Base-Backbone interact. energy: -0.158 local terms energy: -105.730051 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -284.138082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.138082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.186280 (E_RNA) where: Base-Base interactions energy: -182.531 where: short stacking energy: -88.888 Base-Backbone interact. energy: -0.961 local terms energy: -100.694591 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -279.805244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.805244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.874191 (E_RNA) where: Base-Base interactions energy: -181.132 where: short stacking energy: -96.238 Base-Backbone interact. energy: -0.223 local terms energy: -98.518505 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -23.542 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: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -270.288663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.288663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.319556 (E_RNA) where: Base-Base interactions energy: -175.361 where: short stacking energy: -99.533 Base-Backbone interact. energy: -0.387 local terms energy: -94.572284 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -273.960673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.960673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.333194 (E_RNA) where: Base-Base interactions energy: -175.611 where: short stacking energy: -95.832 Base-Backbone interact. energy: -0.661 local terms energy: -98.061674 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -266.875869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.875869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.027841 (E_RNA) where: Base-Base interactions energy: -174.293 where: short stacking energy: -97.008 Base-Backbone interact. energy: -0.777 local terms energy: -91.957926 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -253.578130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.578130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.752386 (E_RNA) where: Base-Base interactions energy: -152.079 where: short stacking energy: -96.476 Base-Backbone interact. energy: -0.053 local terms energy: -102.620976 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -316.806792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.806792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.915624 (E_RNA) where: Base-Base interactions energy: -205.155 where: short stacking energy: -122.570 Base-Backbone interact. energy: -1.754 local terms energy: -110.006723 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -31.843 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: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -316.141836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.141836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.186545 (E_RNA) where: Base-Base interactions energy: -205.633 where: short stacking energy: -115.765 Base-Backbone interact. energy: -1.134 local terms energy: -109.419207 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -32.799 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -310.620408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.620408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.667656 (E_RNA) where: Base-Base interactions energy: -206.904 where: short stacking energy: -107.130 Base-Backbone interact. energy: -0.278 local terms energy: -103.486462 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -29.131 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: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -288.530271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.530271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.015323 (E_RNA) where: Base-Base interactions energy: -193.924 where: short stacking energy: -107.439 Base-Backbone interact. energy: -0.463 local terms energy: -94.628661 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -291.621486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.621486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.888148 (E_RNA) where: Base-Base interactions energy: -193.304 where: short stacking energy: -108.819 Base-Backbone interact. energy: -0.097 local terms energy: -98.486868 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -29.507 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: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -276.342539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.342539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.990029 (E_RNA) where: Base-Base interactions energy: -183.067 where: short stacking energy: -103.049 Base-Backbone interact. energy: -0.095 local terms energy: -93.828513 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -26.597 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: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -285.555460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.555460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.879739 (E_RNA) where: Base-Base interactions energy: -178.378 where: short stacking energy: -94.322 Base-Backbone interact. energy: -1.138 local terms energy: -106.363803 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -26.501 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: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -270.441012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.441012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.713213 (E_RNA) where: Base-Base interactions energy: -177.549 where: short stacking energy: -94.900 Base-Backbone interact. energy: -0.546 local terms energy: -92.618659 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -25.136 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: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -259.387789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.387789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.570042 (E_RNA) where: Base-Base interactions energy: -176.122 where: short stacking energy: -99.677 Base-Backbone interact. energy: 1.710 local terms energy: -85.158326 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -252.833800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.833800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.347798 (E_RNA) where: Base-Base interactions energy: -154.018 where: short stacking energy: -82.087 Base-Backbone interact. energy: -0.188 local terms energy: -99.142393 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -21.953 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: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -315.229209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.229209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.270050 (E_RNA) where: Base-Base interactions energy: -207.681 where: short stacking energy: -113.245 Base-Backbone interact. energy: -0.320 local terms energy: -107.269252 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -311.979163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.979163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.289848 (E_RNA) where: Base-Base interactions energy: -200.639 where: short stacking energy: -121.501 Base-Backbone interact. energy: -1.317 local terms energy: -110.333620 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -300.577235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.577235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.001829 (E_RNA) where: Base-Base interactions energy: -205.036 where: short stacking energy: -114.684 Base-Backbone interact. energy: -0.323 local terms energy: -95.642985 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -27.538 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: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -297.806660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.806660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.047516 (E_RNA) where: Base-Base interactions energy: -190.115 where: short stacking energy: -103.782 Base-Backbone interact. energy: -0.281 local terms energy: -107.651377 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -25.936 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: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -283.075629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.075629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.217400 (E_RNA) where: Base-Base interactions energy: -191.987 where: short stacking energy: -104.045 Base-Backbone interact. energy: -1.284 local terms energy: -89.946359 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -29.779 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: 370 Temperature: 1.150000 Total energy: -284.085620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.085620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465142 (E_RNA) where: Base-Base interactions energy: -182.660 where: short stacking energy: -108.163 Base-Backbone interact. energy: -0.685 local terms energy: -102.120035 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -269.366926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.366926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.440038 (E_RNA) where: Base-Base interactions energy: -175.437 where: short stacking energy: -92.266 Base-Backbone interact. energy: -0.200 local terms energy: -93.802314 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -274.801259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.801259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.301667 (E_RNA) where: Base-Base interactions energy: -168.092 where: short stacking energy: -91.125 Base-Backbone interact. energy: -0.537 local terms energy: -106.672745 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -24.641 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: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -256.996876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.996876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.360023 (E_RNA) where: Base-Base interactions energy: -165.617 where: short stacking energy: -84.588 Base-Backbone interact. energy: -0.292 local terms energy: -91.450843 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -21.017 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: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -261.285145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.285145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.489179 (E_RNA) where: Base-Base interactions energy: -161.494 where: short stacking energy: -86.828 Base-Backbone interact. energy: -0.561 local terms energy: -99.434244 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -320.002303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.002303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.013386 (E_RNA) where: Base-Base interactions energy: -207.724 where: short stacking energy: -117.551 Base-Backbone interact. energy: 0.983 local terms energy: -113.272909 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -313.212657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.212657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.463194 (E_RNA) where: Base-Base interactions energy: -203.034 where: short stacking energy: -119.657 Base-Backbone interact. energy: -0.569 local terms energy: -109.860075 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -303.502558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.502558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.596817 (E_RNA) where: Base-Base interactions energy: -195.786 where: short stacking energy: -111.529 Base-Backbone interact. energy: -0.148 local terms energy: -107.662438 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -312.219971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.219971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.393352 (E_RNA) where: Base-Base interactions energy: -199.539 where: short stacking energy: -111.687 Base-Backbone interact. energy: -1.258 local terms energy: -111.595876 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -32.063 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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -300.765685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.765685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.792882 (E_RNA) where: Base-Base interactions energy: -187.918 where: short stacking energy: -103.291 Base-Backbone interact. energy: -0.843 local terms energy: -112.031305 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -268.583583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.583583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.686068 (E_RNA) where: Base-Base interactions energy: -170.380 where: short stacking energy: -86.498 Base-Backbone interact. energy: -1.474 local terms energy: -96.831943 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -302.533720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.533720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.843919 (E_RNA) where: Base-Base interactions energy: -183.915 where: short stacking energy: -105.086 Base-Backbone interact. energy: -1.177 local terms energy: -117.751737 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -32.565 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -273.615028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.615028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.080337 (E_RNA) where: Base-Base interactions energy: -174.241 where: short stacking energy: -102.385 Base-Backbone interact. energy: -0.120 local terms energy: -99.719442 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -25.571 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: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -259.720285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.720285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.980063 (E_RNA) where: Base-Base interactions energy: -170.109 where: short stacking energy: -95.506 Base-Backbone interact. energy: -0.498 local terms energy: -89.373379 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -246.217095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.217095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.383016 (E_RNA) where: Base-Base interactions energy: -161.406 where: short stacking energy: -74.251 Base-Backbone interact. energy: -0.126 local terms energy: -84.851889 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -308.889802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.889802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.007289 (E_RNA) where: Base-Base interactions energy: -203.408 where: short stacking energy: -112.248 Base-Backbone interact. energy: -0.361 local terms energy: -105.237946 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -299.440489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.440489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.598112 (E_RNA) where: Base-Base interactions energy: -195.242 where: short stacking energy: -103.720 Base-Backbone interact. energy: -1.448 local terms energy: -102.907731 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -26.083 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: 372 Temperature: 1.000000 Total energy: -305.864686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.864686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.994641 (E_RNA) where: Base-Base interactions energy: -205.733 where: short stacking energy: -121.839 Base-Backbone interact. energy: -0.010 local terms energy: -100.250936 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -298.275000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.275000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.392102 (E_RNA) where: Base-Base interactions energy: -190.463 where: short stacking energy: -108.648 Base-Backbone interact. energy: -1.039 local terms energy: -106.890146 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -29.037 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: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -288.828090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.828090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.984693 (E_RNA) where: Base-Base interactions energy: -180.522 where: short stacking energy: -98.734 Base-Backbone interact. energy: -1.499 local terms energy: -106.964115 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -25.485 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: 372 Temperature: 1.150000 Total energy: -280.300175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.300175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.909816 (E_RNA) where: Base-Base interactions energy: -178.246 where: short stacking energy: -95.315 Base-Backbone interact. energy: -0.018 local terms energy: -102.645709 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -271.764481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.764481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.986420 (E_RNA) where: Base-Base interactions energy: -176.548 where: short stacking energy: -102.405 Base-Backbone interact. energy: -0.034 local terms energy: -95.404210 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -269.770965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.770965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.803403 (E_RNA) where: Base-Base interactions energy: -175.151 where: short stacking energy: -93.812 Base-Backbone interact. energy: -0.148 local terms energy: -94.504406 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -243.716930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.716930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.303705 (E_RNA) where: Base-Base interactions energy: -160.393 where: short stacking energy: -80.867 Base-Backbone interact. energy: 2.845 local terms energy: -86.755808 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -247.128471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.128471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.582002 (E_RNA) where: Base-Base interactions energy: -155.400 where: short stacking energy: -83.871 Base-Backbone interact. energy: -0.282 local terms energy: -91.899788 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -327.087656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.087656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.173789 (E_RNA) where: Base-Base interactions energy: -216.913 where: short stacking energy: -121.823 Base-Backbone interact. energy: -0.803 local terms energy: -109.456957 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -314.546990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.546990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.576400 (E_RNA) where: Base-Base interactions energy: -202.412 where: short stacking energy: -117.708 Base-Backbone interact. energy: -1.144 local terms energy: -111.020627 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -315.592273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.592273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.813923 (E_RNA) where: Base-Base interactions energy: -200.866 where: short stacking energy: -111.041 Base-Backbone interact. energy: 0.432 local terms energy: -115.379690 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -34.753 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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -294.675933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.675933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.715161 (E_RNA) where: Base-Base interactions energy: -190.415 where: short stacking energy: -100.223 Base-Backbone interact. energy: -0.100 local terms energy: -104.199430 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -292.278123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.278123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.540371 (E_RNA) where: Base-Base interactions energy: -183.308 where: short stacking energy: -101.366 Base-Backbone interact. energy: 0.074 local terms energy: -109.306440 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -287.264824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.264824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.274925 (E_RNA) where: Base-Base interactions energy: -187.005 where: short stacking energy: -98.685 Base-Backbone interact. energy: -0.783 local terms energy: -99.487159 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -274.749813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.749813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.313856 (E_RNA) where: Base-Base interactions energy: -192.529 where: short stacking energy: -103.161 Base-Backbone interact. energy: -0.306 local terms energy: -82.479124 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -277.975445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.975445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.026618 (E_RNA) where: Base-Base interactions energy: -181.910 where: short stacking energy: -93.944 Base-Backbone interact. energy: -0.407 local terms energy: -95.709123 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -250.650382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.650382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.940240 (E_RNA) where: Base-Base interactions energy: -155.435 where: short stacking energy: -80.870 Base-Backbone interact. energy: -0.845 local terms energy: -94.659984 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -18.728 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: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -260.596575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.596575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.864771 (E_RNA) where: Base-Base interactions energy: -166.400 where: short stacking energy: -99.923 Base-Backbone interact. energy: -0.385 local terms energy: -94.079645 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -324.247106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.247106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.528133 (E_RNA) where: Base-Base interactions energy: -210.364 where: short stacking energy: -118.583 Base-Backbone interact. energy: -0.602 local terms energy: -113.561902 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -319.114436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.114436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.180338 (E_RNA) where: Base-Base interactions energy: -211.887 where: short stacking energy: -124.650 Base-Backbone interact. energy: -0.872 local terms energy: -106.421088 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -31.915 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: 374 Temperature: 1.000000 Total energy: -314.305521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.305521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.333005 (E_RNA) where: Base-Base interactions energy: -197.901 where: short stacking energy: -110.241 Base-Backbone interact. energy: -0.481 local terms energy: -115.950749 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -30.151 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: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -281.766720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.766720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.858096 (E_RNA) where: Base-Base interactions energy: -182.880 where: short stacking energy: -92.500 Base-Backbone interact. energy: -0.001 local terms energy: -98.976344 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -290.502706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.502706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.818000 (E_RNA) where: Base-Base interactions energy: -183.041 where: short stacking energy: -103.149 Base-Backbone interact. energy: -1.384 local terms energy: -106.392989 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -29.646 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: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -271.829671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.829671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.106355 (E_RNA) where: Base-Base interactions energy: -168.727 where: short stacking energy: -87.358 Base-Backbone interact. energy: -0.714 local terms energy: -102.664886 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -26.741 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: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -277.450092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.450092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.674020 (E_RNA) where: Base-Base interactions energy: -174.412 where: short stacking energy: -90.148 Base-Backbone interact. energy: -0.485 local terms energy: -102.776745 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -21.688 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: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -245.071757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.071757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.184125 (E_RNA) where: Base-Base interactions energy: -158.101 where: short stacking energy: -77.357 Base-Backbone interact. energy: -1.962 local terms energy: -85.121134 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -269.915162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.915162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.105735 (E_RNA) where: Base-Base interactions energy: -175.020 where: short stacking energy: -98.841 Base-Backbone interact. energy: -0.278 local terms energy: -94.808415 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -252.251675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.251675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.681962 (E_RNA) where: Base-Base interactions energy: -167.920 where: short stacking energy: -90.504 Base-Backbone interact. energy: -0.447 local terms energy: -84.314170 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -21.866 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: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -327.317019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.317019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.416050 (E_RNA) where: Base-Base interactions energy: -206.436 where: short stacking energy: -113.027 Base-Backbone interact. energy: -0.002 local terms energy: -120.978312 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -32.627 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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -318.579650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.579650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.819476 (E_RNA) where: Base-Base interactions energy: -202.437 where: short stacking energy: -114.478 Base-Backbone interact. energy: -0.604 local terms energy: -115.778149 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -29.968 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: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -303.641803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.641803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.764515 (E_RNA) where: Base-Base interactions energy: -201.351 where: short stacking energy: -115.065 Base-Backbone interact. energy: -0.002 local terms energy: -102.412030 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -287.402097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.402097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.661520 (E_RNA) where: Base-Base interactions energy: -192.382 where: short stacking energy: -110.079 Base-Backbone interact. energy: -0.612 local terms energy: -94.666619 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -25.603 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: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -284.178206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.178206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.402438 (E_RNA) where: Base-Base interactions energy: -186.381 where: short stacking energy: -100.610 Base-Backbone interact. energy: -0.008 local terms energy: -98.013151 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -288.143406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.143406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.169534 (E_RNA) where: Base-Base interactions energy: -193.289 where: short stacking energy: -104.225 Base-Backbone interact. energy: -0.354 local terms energy: -94.526539 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -267.085398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.085398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.349017 (E_RNA) where: Base-Base interactions energy: -174.441 where: short stacking energy: -92.580 Base-Backbone interact. energy: -1.120 local terms energy: -91.788416 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -23.217 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: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -268.819938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.819938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.977837 (E_RNA) where: Base-Base interactions energy: -173.899 where: short stacking energy: -96.984 Base-Backbone interact. energy: 0.573 local terms energy: -96.651701 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -261.666408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.666408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.730094 (E_RNA) where: Base-Base interactions energy: -173.111 where: short stacking energy: -89.545 Base-Backbone interact. energy: -0.588 local terms energy: -88.030662 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -240.315257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.315257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.682749 (E_RNA) where: Base-Base interactions energy: -162.560 where: short stacking energy: -90.525 Base-Backbone interact. energy: -0.010 local terms energy: -79.112935 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -322.691302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.691302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.779689 (E_RNA) where: Base-Base interactions energy: -205.389 where: short stacking energy: -110.569 Base-Backbone interact. energy: -0.239 local terms energy: -117.151335 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -319.622350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.622350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.724108 (E_RNA) where: Base-Base interactions energy: -213.021 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.656 local terms energy: -106.047693 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -27.673 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: 376 Temperature: 1.000000 Total energy: -301.145006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.145006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.166568 (E_RNA) where: Base-Base interactions energy: -191.058 where: short stacking energy: -110.950 Base-Backbone interact. energy: -1.134 local terms energy: -108.973971 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -314.392745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.392745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.634714 (E_RNA) where: Base-Base interactions energy: -207.133 where: short stacking energy: -112.778 Base-Backbone interact. energy: -0.948 local terms energy: -106.554088 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -299.064336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.064336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.291140 (E_RNA) where: Base-Base interactions energy: -191.922 where: short stacking energy: -103.248 Base-Backbone interact. energy: -1.089 local terms energy: -106.279253 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -284.950224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.950224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.116775 (E_RNA) where: Base-Base interactions energy: -188.413 where: short stacking energy: -103.529 Base-Backbone interact. energy: -0.305 local terms energy: -96.398640 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -275.440584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.440584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.785054 (E_RNA) where: Base-Base interactions energy: -177.774 where: short stacking energy: -96.310 Base-Backbone interact. energy: -0.860 local terms energy: -97.150468 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -28.774 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: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -258.671255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.671255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.699668 (E_RNA) where: Base-Base interactions energy: -167.245 where: short stacking energy: -90.677 Base-Backbone interact. energy: -0.102 local terms energy: -91.352194 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -258.969402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.969402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.575300 (E_RNA) where: Base-Base interactions energy: -168.976 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.737 local terms energy: -89.862459 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -23.797 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: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -248.865433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.865433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.984049 (E_RNA) where: Base-Base interactions energy: -161.825 where: short stacking energy: -80.888 Base-Backbone interact. energy: -0.466 local terms energy: -86.692964 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -326.165352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.165352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.250735 (E_RNA) where: Base-Base interactions energy: -217.732 where: short stacking energy: -120.323 Base-Backbone interact. energy: -1.229 local terms energy: -107.290400 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -302.448186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.448186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.539933 (E_RNA) where: Base-Base interactions energy: -195.189 where: short stacking energy: -110.366 Base-Backbone interact. energy: 0.106 local terms energy: -107.456995 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -300.761187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.761187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.064403 (E_RNA) where: Base-Base interactions energy: -192.199 where: short stacking energy: -108.229 Base-Backbone interact. energy: -0.643 local terms energy: -108.222741 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -27.472 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: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -302.798970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.798970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.845129 (E_RNA) where: Base-Base interactions energy: -190.436 where: short stacking energy: -114.082 Base-Backbone interact. energy: -0.035 local terms energy: -112.374255 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -33.040 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: 377 Temperature: 1.100000 Total energy: -296.381416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.381416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.721382 (E_RNA) where: Base-Base interactions energy: -195.090 where: short stacking energy: -109.114 Base-Backbone interact. energy: -1.074 local terms energy: -100.558055 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -31.396 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: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -292.826943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.826943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.059686 (E_RNA) where: Base-Base interactions energy: -185.826 where: short stacking energy: -98.888 Base-Backbone interact. energy: -1.049 local terms energy: -106.183959 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -29.726 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: 377 Temperature: 1.200000 Total energy: -280.909486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.909486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.377372 (E_RNA) where: Base-Base interactions energy: -190.083 where: short stacking energy: -107.680 Base-Backbone interact. energy: -0.029 local terms energy: -91.265268 where: bonds (distance) C4'-P energy: -9.944 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -27.304 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: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -274.277085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.277085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.819890 (E_RNA) where: Base-Base interactions energy: -179.238 where: short stacking energy: -97.905 Base-Backbone interact. energy: -0.014 local terms energy: -95.568666 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -24.173 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: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -261.552467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.552467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.093025 (E_RNA) where: Base-Base interactions energy: -164.666 where: short stacking energy: -92.268 Base-Backbone interact. energy: -0.278 local terms energy: -97.149634 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -26.435 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -255.339113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.339113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.635184 (E_RNA) where: Base-Base interactions energy: -165.571 where: short stacking energy: -87.996 Base-Backbone interact. energy: 0.541 local terms energy: -90.604907 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -24.621 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: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -318.335538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.335538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.550939 (E_RNA) where: Base-Base interactions energy: -207.057 where: short stacking energy: -114.133 Base-Backbone interact. energy: -1.424 local terms energy: -110.069574 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -307.027245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.027245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.087973 (E_RNA) where: Base-Base interactions energy: -200.962 where: short stacking energy: -114.772 Base-Backbone interact. energy: -1.126 local terms energy: -105.000388 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -25.841 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: 378 Temperature: 1.000000 Total energy: -297.043278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.043278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.169640 (E_RNA) where: Base-Base interactions energy: -192.213 where: short stacking energy: -110.497 Base-Backbone interact. energy: -0.253 local terms energy: -104.703557 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -27.700 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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -294.743273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.743273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.798807 (E_RNA) where: Base-Base interactions energy: -190.599 where: short stacking energy: -107.764 Base-Backbone interact. energy: -0.712 local terms energy: -103.488322 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -280.149648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.149648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.484564 (E_RNA) where: Base-Base interactions energy: -185.285 where: short stacking energy: -96.431 Base-Backbone interact. energy: -0.924 local terms energy: -94.276017 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -290.443955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.443955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.734558 (E_RNA) where: Base-Base interactions energy: -191.736 where: short stacking energy: -102.420 Base-Backbone interact. energy: -0.619 local terms energy: -99.378874 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -277.415955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.415955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.786911 (E_RNA) where: Base-Base interactions energy: -177.941 where: short stacking energy: -92.172 Base-Backbone interact. energy: -0.517 local terms energy: -99.328867 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -26.437 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: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -273.565948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.565948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.038925 (E_RNA) where: Base-Base interactions energy: -174.676 where: short stacking energy: -94.522 Base-Backbone interact. energy: -2.313 local terms energy: -97.050410 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -240.263660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.263660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.368912 (E_RNA) where: Base-Base interactions energy: -160.298 where: short stacking energy: -80.827 Base-Backbone interact. energy: -0.887 local terms energy: -79.183575 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -18.753 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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -241.466539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.466539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.658655 (E_RNA) where: Base-Base interactions energy: -169.006 where: short stacking energy: -83.145 Base-Backbone interact. energy: -0.809 local terms energy: -71.844270 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -322.882460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.882460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.040060 (E_RNA) where: Base-Base interactions energy: -211.819 where: short stacking energy: -119.737 Base-Backbone interact. energy: -2.329 local terms energy: -108.892450 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -30.350 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: 379 Temperature: 0.950000 Total energy: -315.727935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.727935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.775750 (E_RNA) where: Base-Base interactions energy: -206.061 where: short stacking energy: -109.589 Base-Backbone interact. energy: -0.364 local terms energy: -109.350536 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -29.460 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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -297.805503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.805503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.176988 (E_RNA) where: Base-Base interactions energy: -192.870 where: short stacking energy: -112.224 Base-Backbone interact. energy: -0.588 local terms energy: -104.719128 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -291.275320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.275320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.422855 (E_RNA) where: Base-Base interactions energy: -192.544 where: short stacking energy: -104.287 Base-Backbone interact. energy: -0.363 local terms energy: -98.515570 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -26.814 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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -292.104011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.104011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.242069 (E_RNA) where: Base-Base interactions energy: -194.600 where: short stacking energy: -114.094 Base-Backbone interact. energy: -0.278 local terms energy: -97.363673 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -287.264592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.264592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.816470 (E_RNA) where: Base-Base interactions energy: -181.842 where: short stacking energy: -101.478 Base-Backbone interact. energy: -0.283 local terms energy: -105.691858 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -26.393 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: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -270.792337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.792337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.942832 (E_RNA) where: Base-Base interactions energy: -173.935 where: short stacking energy: -91.829 Base-Backbone interact. energy: -0.854 local terms energy: -96.154179 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -263.698901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.698901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.884329 (E_RNA) where: Base-Base interactions energy: -174.286 where: short stacking energy: -87.459 Base-Backbone interact. energy: 0.127 local terms energy: -89.724946 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -235.548758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.548758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.720552 (E_RNA) where: Base-Base interactions energy: -158.004 where: short stacking energy: -82.122 Base-Backbone interact. energy: 0.000 local terms energy: -77.716777 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -250.026485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.026485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.066662 (E_RNA) where: Base-Base interactions energy: -165.627 where: short stacking energy: -84.468 Base-Backbone interact. energy: -1.267 local terms energy: -83.172094 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -325.993432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.993432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.102083 (E_RNA) where: Base-Base interactions energy: -211.683 where: short stacking energy: -115.348 Base-Backbone interact. energy: -0.001 local terms energy: -114.418150 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -29.510 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: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -328.768005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.768005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.903952 (E_RNA) where: Base-Base interactions energy: -212.365 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.270 local terms energy: -116.269092 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -304.042805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.042805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.050159 (E_RNA) where: Base-Base interactions energy: -193.576 where: short stacking energy: -115.207 Base-Backbone interact. energy: -0.507 local terms energy: -109.966755 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -298.302821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.302821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.388030 (E_RNA) where: Base-Base interactions energy: -199.561 where: short stacking energy: -118.105 Base-Backbone interact. energy: -0.123 local terms energy: -98.703520 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -27.447 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: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -286.474828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.474828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.571333 (E_RNA) where: Base-Base interactions energy: -191.894 where: short stacking energy: -104.507 Base-Backbone interact. energy: -0.228 local terms energy: -94.449313 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -29.519 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -291.411319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.411319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.463763 (E_RNA) where: Base-Base interactions energy: -193.892 where: short stacking energy: -105.822 Base-Backbone interact. energy: -1.952 local terms energy: -95.620209 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -269.250844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.250844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.412574 (E_RNA) where: Base-Base interactions energy: -178.376 where: short stacking energy: -87.570 Base-Backbone interact. energy: -0.362 local terms energy: -90.675127 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -18.270 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: 380 Temperature: 1.250000 Total energy: -270.906606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.906606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.056167 (E_RNA) where: Base-Base interactions energy: -184.919 where: short stacking energy: -95.532 Base-Backbone interact. energy: -1.281 local terms energy: -84.856494 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -259.342341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.342341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.534328 (E_RNA) where: Base-Base interactions energy: -173.071 where: short stacking energy: -91.250 Base-Backbone interact. energy: -0.140 local terms energy: -86.323843 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -250.997738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.997738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.434048 (E_RNA) where: Base-Base interactions energy: -163.636 where: short stacking energy: -87.684 Base-Backbone interact. energy: -0.761 local terms energy: -87.037334 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -336.222248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.222248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.465018 (E_RNA) where: Base-Base interactions energy: -218.802 where: short stacking energy: -120.068 Base-Backbone interact. energy: -0.230 local terms energy: -117.432139 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -322.966061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.966061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.153533 (E_RNA) where: Base-Base interactions energy: -205.680 where: short stacking energy: -120.291 Base-Backbone interact. energy: -0.000 local terms energy: -117.473517 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -31.499 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: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -307.661185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.661185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.900073 (E_RNA) where: Base-Base interactions energy: -200.540 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.219 local terms energy: -107.140842 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -29.032 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: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -297.410687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.410687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.506536 (E_RNA) where: Base-Base interactions energy: -194.580 where: short stacking energy: -108.613 Base-Backbone interact. energy: -0.159 local terms energy: -102.767374 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -26.672 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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -287.613747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.613747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.724455 (E_RNA) where: Base-Base interactions energy: -180.760 where: short stacking energy: -97.171 Base-Backbone interact. energy: -1.266 local terms energy: -105.699135 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -266.951595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.951595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.037843 (E_RNA) where: Base-Base interactions energy: -173.448 where: short stacking energy: -93.032 Base-Backbone interact. energy: -0.260 local terms energy: -93.329261 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -273.442213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.442213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.616678 (E_RNA) where: Base-Base interactions energy: -173.231 where: short stacking energy: -99.758 Base-Backbone interact. energy: -0.683 local terms energy: -99.702574 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -26.570 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: 381 Temperature: 1.250000 Total energy: -264.330925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.330925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.823265 (E_RNA) where: Base-Base interactions energy: -176.406 where: short stacking energy: -94.442 Base-Backbone interact. energy: -0.107 local terms energy: -88.310481 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -25.664 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: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -266.373208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.373208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.612231 (E_RNA) where: Base-Base interactions energy: -173.052 where: short stacking energy: -87.928 Base-Backbone interact. energy: -0.499 local terms energy: -93.060801 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -239.799900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.799900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.051243 (E_RNA) where: Base-Base interactions energy: -163.632 where: short stacking energy: -86.449 Base-Backbone interact. energy: -0.384 local terms energy: -76.035402 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -10.779 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -21.380 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: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -323.128155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.128155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.148343 (E_RNA) where: Base-Base interactions energy: -216.604 where: short stacking energy: -122.025 Base-Backbone interact. energy: -0.280 local terms energy: -106.264720 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -30.567 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: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -322.371513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.371513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.385976 (E_RNA) where: Base-Base interactions energy: -214.680 where: short stacking energy: -119.488 Base-Backbone interact. energy: -1.080 local terms energy: -106.626278 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -303.729907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.729907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.807563 (E_RNA) where: Base-Base interactions energy: -202.754 where: short stacking energy: -118.579 Base-Backbone interact. energy: -0.305 local terms energy: -100.749250 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -27.086 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: 382 Temperature: 1.050000 Total energy: -297.979223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.979223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.245794 (E_RNA) where: Base-Base interactions energy: -196.963 where: short stacking energy: -109.831 Base-Backbone interact. energy: -0.126 local terms energy: -101.157164 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -29.568 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: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -287.002395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.002395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.478522 (E_RNA) where: Base-Base interactions energy: -188.846 where: short stacking energy: -99.031 Base-Backbone interact. energy: -1.034 local terms energy: -97.597999 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -278.513211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.513211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.681038 (E_RNA) where: Base-Base interactions energy: -185.285 where: short stacking energy: -108.015 Base-Backbone interact. energy: -0.198 local terms energy: -93.198018 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -274.148048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.148048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.334001 (E_RNA) where: Base-Base interactions energy: -182.829 where: short stacking energy: -90.886 Base-Backbone interact. energy: -1.302 local terms energy: -90.203764 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -264.026301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.026301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.320128 (E_RNA) where: Base-Base interactions energy: -177.394 where: short stacking energy: -95.439 Base-Backbone interact. energy: -0.009 local terms energy: -86.916971 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -281.561042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.561042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.616407 (E_RNA) where: Base-Base interactions energy: -183.193 where: short stacking energy: -93.900 Base-Backbone interact. energy: -0.418 local terms energy: -98.005864 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -29.035 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: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -256.198045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.198045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.561344 (E_RNA) where: Base-Base interactions energy: -163.759 where: short stacking energy: -88.384 Base-Backbone interact. energy: 0.945 local terms energy: -93.747675 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -321.518086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.518086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.778161 (E_RNA) where: Base-Base interactions energy: -211.713 where: short stacking energy: -125.142 Base-Backbone interact. energy: -0.704 local terms energy: -109.360530 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -31.548 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: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -315.032694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.032694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.301338 (E_RNA) where: Base-Base interactions energy: -201.458 where: short stacking energy: -117.686 Base-Backbone interact. energy: -0.002 local terms energy: -113.840886 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -308.788015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.788015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.042600 (E_RNA) where: Base-Base interactions energy: -203.885 where: short stacking energy: -125.707 Base-Backbone interact. energy: 2.158 local terms energy: -107.315828 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -27.980 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: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -305.890354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.890354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.941631 (E_RNA) where: Base-Base interactions energy: -207.301 where: short stacking energy: -117.820 Base-Backbone interact. energy: -0.347 local terms energy: -98.294136 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -26.880 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: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -285.249947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.249947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.400739 (E_RNA) where: Base-Base interactions energy: -185.344 where: short stacking energy: -88.366 Base-Backbone interact. energy: -0.801 local terms energy: -99.256092 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -277.413958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.413958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.578528 (E_RNA) where: Base-Base interactions energy: -178.360 where: short stacking energy: -98.492 Base-Backbone interact. energy: -0.409 local terms energy: -98.809293 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -28.973 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: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -277.036814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.036814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.153152 (E_RNA) where: Base-Base interactions energy: -177.721 where: short stacking energy: -98.695 Base-Backbone interact. energy: -1.561 local terms energy: -97.870502 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -263.802260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.802260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.941329 (E_RNA) where: Base-Base interactions energy: -176.413 where: short stacking energy: -87.635 Base-Backbone interact. energy: -0.096 local terms energy: -87.432265 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -254.604129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.604129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.866209 (E_RNA) where: Base-Base interactions energy: -171.269 where: short stacking energy: -96.091 Base-Backbone interact. energy: -0.494 local terms energy: -83.103515 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -246.447834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.447834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.545663 (E_RNA) where: Base-Base interactions energy: -171.359 where: short stacking energy: -89.424 Base-Backbone interact. energy: -0.080 local terms energy: -75.106551 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -312.699361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.699361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.925244 (E_RNA) where: Base-Base interactions energy: -196.793 where: short stacking energy: -116.531 Base-Backbone interact. energy: -0.568 local terms energy: -115.564050 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -29.333 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: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -320.044287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.044287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.509396 (E_RNA) where: Base-Base interactions energy: -205.151 where: short stacking energy: -120.917 Base-Backbone interact. energy: -0.001 local terms energy: -115.357297 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -33.329 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: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -302.480518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.480518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.528509 (E_RNA) where: Base-Base interactions energy: -195.858 where: short stacking energy: -106.213 Base-Backbone interact. energy: -0.468 local terms energy: -106.202335 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -305.933842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.933842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.294684 (E_RNA) where: Base-Base interactions energy: -195.479 where: short stacking energy: -117.458 Base-Backbone interact. energy: -0.030 local terms energy: -110.785843 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -30.652 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: 384 Temperature: 1.100000 Total energy: -298.227143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.227143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.539554 (E_RNA) where: Base-Base interactions energy: -195.517 where: short stacking energy: -105.224 Base-Backbone interact. energy: -1.206 local terms energy: -102.815914 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 1.312 (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: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -274.060522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.060522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.865841 (E_RNA) where: Base-Base interactions energy: -177.480 where: short stacking energy: -86.877 Base-Backbone interact. energy: -0.273 local terms energy: -98.113173 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -272.383867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.383867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.660917 (E_RNA) where: Base-Base interactions energy: -181.828 where: short stacking energy: -102.504 Base-Backbone interact. energy: -0.384 local terms energy: -90.449054 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -25.949 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: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -259.937260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.937260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.127937 (E_RNA) where: Base-Base interactions energy: -165.769 where: short stacking energy: -85.246 Base-Backbone interact. energy: -1.757 local terms energy: -92.601774 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -271.303913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.303913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.940110 (E_RNA) where: Base-Base interactions energy: -183.412 where: short stacking energy: -105.050 Base-Backbone interact. energy: 0.460 local terms energy: -88.988246 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -31.404 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: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -248.803259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.803259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.260423 (E_RNA) where: Base-Base interactions energy: -162.255 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.095 local terms energy: -86.910440 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -318.342352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.342352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.446185 (E_RNA) where: Base-Base interactions energy: -211.743 where: short stacking energy: -113.503 Base-Backbone interact. energy: -0.593 local terms energy: -106.110208 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -28.258 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: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -307.589877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.589877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.808725 (E_RNA) where: Base-Base interactions energy: -200.874 where: short stacking energy: -117.860 Base-Backbone interact. energy: -0.001 local terms energy: -106.933974 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -32.991 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -310.495355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.495355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.617693 (E_RNA) where: Base-Base interactions energy: -196.560 where: short stacking energy: -115.190 Base-Backbone interact. energy: -0.480 local terms energy: -113.577406 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -29.857 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -303.676953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.676953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.890719 (E_RNA) where: Base-Base interactions energy: -198.930 where: short stacking energy: -120.738 Base-Backbone interact. energy: -0.003 local terms energy: -104.957651 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -288.774552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.774552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.891159 (E_RNA) where: Base-Base interactions energy: -193.536 where: short stacking energy: -105.253 Base-Backbone interact. energy: -0.716 local terms energy: -94.639175 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -26.370 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: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -281.403955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.403955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.609725 (E_RNA) where: Base-Base interactions energy: -188.395 where: short stacking energy: -98.750 Base-Backbone interact. energy: -0.636 local terms energy: -92.579158 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -277.075614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.075614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.214729 (E_RNA) where: Base-Base interactions energy: -174.530 where: short stacking energy: -97.746 Base-Backbone interact. energy: -0.615 local terms energy: -102.069528 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -274.826143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.826143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.081998 (E_RNA) where: Base-Base interactions energy: -178.758 where: short stacking energy: -101.340 Base-Backbone interact. energy: -0.217 local terms energy: -96.107787 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -258.690030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.690030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.269301 (E_RNA) where: Base-Base interactions energy: -165.487 where: short stacking energy: -89.912 Base-Backbone interact. energy: -0.550 local terms energy: -93.231898 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -24.135 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -250.490439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.490439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.685009 (E_RNA) where: Base-Base interactions energy: -166.313 where: short stacking energy: -89.353 Base-Backbone interact. energy: -1.175 local terms energy: -83.197273 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -318.447401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.447401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.523828 (E_RNA) where: Base-Base interactions energy: -215.165 where: short stacking energy: -126.889 Base-Backbone interact. energy: -0.007 local terms energy: -103.351702 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -304.144924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.144924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.287093 (E_RNA) where: Base-Base interactions energy: -199.055 where: short stacking energy: -103.761 Base-Backbone interact. energy: -0.871 local terms energy: -104.360788 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -308.095750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.095750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.129357 (E_RNA) where: Base-Base interactions energy: -202.127 where: short stacking energy: -109.556 Base-Backbone interact. energy: 0.091 local terms energy: -106.092897 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -27.714 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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -306.681605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.681605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.789734 (E_RNA) where: Base-Base interactions energy: -200.260 where: short stacking energy: -118.294 Base-Backbone interact. energy: -1.345 local terms energy: -105.185414 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -286.682023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.682023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.732072 (E_RNA) where: Base-Base interactions energy: -183.486 where: short stacking energy: -99.792 Base-Backbone interact. energy: -2.154 local terms energy: -101.091715 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -286.265414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.265414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.321172 (E_RNA) where: Base-Base interactions energy: -179.326 where: short stacking energy: -97.251 Base-Backbone interact. energy: -2.001 local terms energy: -104.994133 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -282.937546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.937546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.382110 (E_RNA) where: Base-Base interactions energy: -180.475 where: short stacking energy: -96.077 Base-Backbone interact. energy: -0.088 local terms energy: -102.818974 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -263.563508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.563508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.720087 (E_RNA) where: Base-Base interactions energy: -168.860 where: short stacking energy: -89.000 Base-Backbone interact. energy: -0.328 local terms energy: -94.532046 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -253.776378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.776378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.786667 (E_RNA) where: Base-Base interactions energy: -159.998 where: short stacking energy: -85.912 Base-Backbone interact. energy: -1.569 local terms energy: -92.218858 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -253.398303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.398303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.169809 (E_RNA) where: Base-Base interactions energy: -157.335 where: short stacking energy: -83.984 Base-Backbone interact. energy: -0.522 local terms energy: -96.313599 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -26.347 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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -325.572613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.572613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.891720 (E_RNA) where: Base-Base interactions energy: -211.230 where: short stacking energy: -118.550 Base-Backbone interact. energy: -0.976 local terms energy: -113.685340 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -27.002 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: 387 Temperature: 0.950000 Total energy: -312.891149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.891149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.927758 (E_RNA) where: Base-Base interactions energy: -211.307 where: short stacking energy: -113.880 Base-Backbone interact. energy: -0.099 local terms energy: -101.522420 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -303.014852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.014852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.271357 (E_RNA) where: Base-Base interactions energy: -199.670 where: short stacking energy: -109.292 Base-Backbone interact. energy: -0.727 local terms energy: -102.875234 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -28.452 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -307.310146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.310146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.044510 (E_RNA) where: Base-Base interactions energy: -202.559 where: short stacking energy: -111.292 Base-Backbone interact. energy: -0.002 local terms energy: -105.484294 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -296.522653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.522653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.861227 (E_RNA) where: Base-Base interactions energy: -188.781 where: short stacking energy: -108.944 Base-Backbone interact. energy: -0.641 local terms energy: -107.438417 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -276.467628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.467628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.742984 (E_RNA) where: Base-Base interactions energy: -175.882 where: short stacking energy: -96.803 Base-Backbone interact. energy: -0.350 local terms energy: -100.510650 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -22.863 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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -284.321161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.321161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.549942 (E_RNA) where: Base-Base interactions energy: -188.948 where: short stacking energy: -104.586 Base-Backbone interact. energy: -0.107 local terms energy: -95.495569 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -26.385 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: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -269.594284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.594284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.768275 (E_RNA) where: Base-Base interactions energy: -176.337 where: short stacking energy: -92.089 Base-Backbone interact. energy: -1.150 local terms energy: -92.281848 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -21.252 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: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -253.654836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.654836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.823597 (E_RNA) where: Base-Base interactions energy: -162.672 where: short stacking energy: -76.313 Base-Backbone interact. energy: 1.593 local terms energy: -92.744331 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -247.239919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.239919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.942593 (E_RNA) where: Base-Base interactions energy: -161.423 where: short stacking energy: -87.239 Base-Backbone interact. energy: -0.377 local terms energy: -86.142754 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -20.647 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: 388 Temperature: 0.900000 Total energy: -325.869116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.869116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.936585 (E_RNA) where: Base-Base interactions energy: -212.850 where: short stacking energy: -121.246 Base-Backbone interact. energy: -1.052 local terms energy: -112.034461 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -31.676 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: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -314.348266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.348266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.394935 (E_RNA) where: Base-Base interactions energy: -204.792 where: short stacking energy: -112.463 Base-Backbone interact. energy: -0.713 local terms energy: -108.889873 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -309.958733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.958733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.244684 (E_RNA) where: Base-Base interactions energy: -198.582 where: short stacking energy: -117.439 Base-Backbone interact. energy: -0.713 local terms energy: -110.949649 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -30.899 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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -295.931969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.931969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.973770 (E_RNA) where: Base-Base interactions energy: -203.588 where: short stacking energy: -109.802 Base-Backbone interact. energy: -0.047 local terms energy: -92.338420 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -288.681624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.681624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.927443 (E_RNA) where: Base-Base interactions energy: -184.041 where: short stacking energy: -99.087 Base-Backbone interact. energy: -1.512 local terms energy: -103.374051 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -26.209 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: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -287.023664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.023664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.285549 (E_RNA) where: Base-Base interactions energy: -179.256 where: short stacking energy: -102.371 Base-Backbone interact. energy: -1.524 local terms energy: -106.506072 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -26.195 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: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -270.091109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.091109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.252439 (E_RNA) where: Base-Base interactions energy: -178.508 where: short stacking energy: -94.664 Base-Backbone interact. energy: -1.607 local terms energy: -90.137285 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -266.484771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.484771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.203155 (E_RNA) where: Base-Base interactions energy: -172.365 where: short stacking energy: -87.886 Base-Backbone interact. energy: -0.731 local terms energy: -94.107460 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -22.708 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: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -272.605373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.605373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.212408 (E_RNA) where: Base-Base interactions energy: -175.113 where: short stacking energy: -98.272 Base-Backbone interact. energy: -0.045 local terms energy: -100.054575 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -245.170682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.170682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.650707 (E_RNA) where: Base-Base interactions energy: -161.311 where: short stacking energy: -84.075 Base-Backbone interact. energy: -0.128 local terms energy: -84.211464 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -17.283 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: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -318.708683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.708683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.852138 (E_RNA) where: Base-Base interactions energy: -206.873 where: short stacking energy: -120.997 Base-Backbone interact. energy: -0.673 local terms energy: -111.306520 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -31.973 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: 389 Temperature: 0.950000 Total energy: -311.200586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.200586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.235435 (E_RNA) where: Base-Base interactions energy: -204.963 where: short stacking energy: -115.139 Base-Backbone interact. energy: -0.047 local terms energy: -106.225106 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -33.552 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: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -315.202491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.202491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.270046 (E_RNA) where: Base-Base interactions energy: -209.104 where: short stacking energy: -113.875 Base-Backbone interact. energy: -0.584 local terms energy: -105.581540 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -291.415129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.415129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.466980 (E_RNA) where: Base-Base interactions energy: -188.845 where: short stacking energy: -106.591 Base-Backbone interact. energy: -0.345 local terms energy: -102.276955 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -297.243900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.243900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.448053 (E_RNA) where: Base-Base interactions energy: -184.215 where: short stacking energy: -101.426 Base-Backbone interact. energy: -1.079 local terms energy: -112.153937 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -28.405 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: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -277.092542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.092542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.428936 (E_RNA) where: Base-Base interactions energy: -176.191 where: short stacking energy: -95.098 Base-Backbone interact. energy: -0.867 local terms energy: -100.371277 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -28.111 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: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -273.341481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.341481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.444043 (E_RNA) where: Base-Base interactions energy: -181.542 where: short stacking energy: -99.820 Base-Backbone interact. energy: -1.168 local terms energy: -90.734382 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -257.364913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.364913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.460997 (E_RNA) where: Base-Base interactions energy: -170.166 where: short stacking energy: -89.406 Base-Backbone interact. energy: -0.419 local terms energy: -86.875454 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -262.218682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.218682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.318357 (E_RNA) where: Base-Base interactions energy: -175.792 where: short stacking energy: -90.000 Base-Backbone interact. energy: -2.097 local terms energy: -84.429501 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -249.354106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.354106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.707878 (E_RNA) where: Base-Base interactions energy: -164.815 where: short stacking energy: -87.510 Base-Backbone interact. energy: -0.759 local terms energy: -84.133493 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -19.887 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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -319.613183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.613183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.879013 (E_RNA) where: Base-Base interactions energy: -202.235 where: short stacking energy: -112.302 Base-Backbone interact. energy: -2.035 local terms energy: -115.608134 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -319.113309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.113309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.356080 (E_RNA) where: Base-Base interactions energy: -204.388 where: short stacking energy: -119.389 Base-Backbone interact. energy: -0.000 local terms energy: -114.968134 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -292.215380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.215380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.552798 (E_RNA) where: Base-Base interactions energy: -191.293 where: short stacking energy: -102.992 Base-Backbone interact. energy: -0.206 local terms energy: -101.054126 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -310.855539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.855539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.120403 (E_RNA) where: Base-Base interactions energy: -203.889 where: short stacking energy: -111.767 Base-Backbone interact. energy: -1.184 local terms energy: -107.048008 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -31.619 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: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -292.765525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.765525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.637798 (E_RNA) where: Base-Base interactions energy: -194.236 where: short stacking energy: -100.143 Base-Backbone interact. energy: -0.540 local terms energy: -98.862174 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -290.182969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.182969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.519952 (E_RNA) where: Base-Base interactions energy: -193.718 where: short stacking energy: -90.972 Base-Backbone interact. energy: -1.058 local terms energy: -95.744230 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -24.304 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: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -287.757063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.757063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.937252 (E_RNA) where: Base-Base interactions energy: -186.987 where: short stacking energy: -98.880 Base-Backbone interact. energy: -0.220 local terms energy: -100.730616 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -23.755 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: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -267.616768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.616768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.886093 (E_RNA) where: Base-Base interactions energy: -173.246 where: short stacking energy: -94.884 Base-Backbone interact. energy: -1.016 local terms energy: -93.624542 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -252.031241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.031241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.246764 (E_RNA) where: Base-Base interactions energy: -163.492 where: short stacking energy: -82.322 Base-Backbone interact. energy: -1.941 local terms energy: -86.813535 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -17.924 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: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -247.264712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.264712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.554829 (E_RNA) where: Base-Base interactions energy: -166.326 where: short stacking energy: -96.631 Base-Backbone interact. energy: -0.079 local terms energy: -81.150136 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -312.901876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.901876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.037675 (E_RNA) where: Base-Base interactions energy: -203.629 where: short stacking energy: -111.718 Base-Backbone interact. energy: 0.945 local terms energy: -110.354355 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -32.287 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: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -306.346147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.346147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.621836 (E_RNA) where: Base-Base interactions energy: -197.039 where: short stacking energy: -113.073 Base-Backbone interact. energy: -1.864 local terms energy: -107.718735 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -26.804 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -301.371243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.371243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.727802 (E_RNA) where: Base-Base interactions energy: -189.259 where: short stacking energy: -99.558 Base-Backbone interact. energy: -1.170 local terms energy: -111.298707 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -298.299146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.299146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.822708 (E_RNA) where: Base-Base interactions energy: -194.808 where: short stacking energy: -110.864 Base-Backbone interact. energy: -0.014 local terms energy: -104.001597 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -28.429 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: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -285.759234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.759234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.005266 (E_RNA) where: Base-Base interactions energy: -186.270 where: short stacking energy: -103.608 Base-Backbone interact. energy: -0.157 local terms energy: -99.578415 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -22.562 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: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -274.283358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.283358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.485101 (E_RNA) where: Base-Base interactions energy: -190.551 where: short stacking energy: -97.738 Base-Backbone interact. energy: -0.056 local terms energy: -83.878859 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -274.976322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.976322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.270046 (E_RNA) where: Base-Base interactions energy: -177.968 where: short stacking energy: -97.023 Base-Backbone interact. energy: -0.863 local terms energy: -96.438721 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -260.783358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.783358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.027922 (E_RNA) where: Base-Base interactions energy: -168.925 where: short stacking energy: -99.900 Base-Backbone interact. energy: -0.124 local terms energy: -91.979401 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -261.894700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.894700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.220710 (E_RNA) where: Base-Base interactions energy: -167.030 where: short stacking energy: -92.855 Base-Backbone interact. energy: -0.377 local terms energy: -94.813881 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -255.468866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.468866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.565170 (E_RNA) where: Base-Base interactions energy: -169.638 where: short stacking energy: -87.249 Base-Backbone interact. energy: -0.574 local terms energy: -85.353649 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -316.241646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.241646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.313791 (E_RNA) where: Base-Base interactions energy: -206.359 where: short stacking energy: -110.636 Base-Backbone interact. energy: 0.065 local terms energy: -110.019364 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -312.244977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.244977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.408691 (E_RNA) where: Base-Base interactions energy: -205.319 where: short stacking energy: -119.571 Base-Backbone interact. energy: -0.376 local terms energy: -106.713507 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -31.719 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: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -305.329534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.329534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.425120 (E_RNA) where: Base-Base interactions energy: -196.281 where: short stacking energy: -109.529 Base-Backbone interact. energy: -1.418 local terms energy: -107.726395 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -28.615 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: 392 Temperature: 1.050000 Total energy: -298.347322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.347322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.520595 (E_RNA) where: Base-Base interactions energy: -191.527 where: short stacking energy: -111.678 Base-Backbone interact. energy: -0.003 local terms energy: -106.990295 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -32.900 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: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -295.609915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.609915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.651665 (E_RNA) where: Base-Base interactions energy: -190.264 where: short stacking energy: -107.163 Base-Backbone interact. energy: -0.340 local terms energy: -105.047942 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -27.497 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: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -290.704131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.704131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.866721 (E_RNA) where: Base-Base interactions energy: -190.869 where: short stacking energy: -103.834 Base-Backbone interact. energy: 1.402 local terms energy: -101.399653 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -279.474375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.474375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.016925 (E_RNA) where: Base-Base interactions energy: -185.835 where: short stacking energy: -99.515 Base-Backbone interact. energy: -0.724 local terms energy: -93.457636 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -257.453695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.453695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.251479 (E_RNA) where: Base-Base interactions energy: -168.530 where: short stacking energy: -94.319 Base-Backbone interact. energy: -0.753 local terms energy: -88.968046 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -25.922 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: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -258.655358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.655358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.850294 (E_RNA) where: Base-Base interactions energy: -169.346 where: short stacking energy: -91.068 Base-Backbone interact. energy: -1.609 local terms energy: -87.895822 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -23.588 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: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -269.855304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.855304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.862317 (E_RNA) where: Base-Base interactions energy: -176.392 where: short stacking energy: -90.684 Base-Backbone interact. energy: -0.364 local terms energy: -93.106369 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -319.138290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.138290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.250881 (E_RNA) where: Base-Base interactions energy: -212.825 where: short stacking energy: -120.641 Base-Backbone interact. energy: -0.003 local terms energy: -106.423563 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -30.443 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: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -312.213358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.213358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.262725 (E_RNA) where: Base-Base interactions energy: -201.128 where: short stacking energy: -115.005 Base-Backbone interact. energy: -0.691 local terms energy: -110.443312 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -305.920707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.920707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.079174 (E_RNA) where: Base-Base interactions energy: -192.899 where: short stacking energy: -110.171 Base-Backbone interact. energy: -0.681 local terms energy: -112.498883 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -289.361166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.361166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.419240 (E_RNA) where: Base-Base interactions energy: -193.506 where: short stacking energy: -104.983 Base-Backbone interact. energy: -0.680 local terms energy: -95.232632 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -302.045117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.045117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.171201 (E_RNA) where: Base-Base interactions energy: -202.471 where: short stacking energy: -104.776 Base-Backbone interact. energy: 1.186 local terms energy: -100.885983 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -23.670 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: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -289.701947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.701947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.976157 (E_RNA) where: Base-Base interactions energy: -188.144 where: short stacking energy: -110.256 Base-Backbone interact. energy: -0.196 local terms energy: -101.636149 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -269.643949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.643949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.848114 (E_RNA) where: Base-Base interactions energy: -177.347 where: short stacking energy: -102.621 Base-Backbone interact. energy: -0.633 local terms energy: -91.868425 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -24.887 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: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -272.324155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.324155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.459291 (E_RNA) where: Base-Base interactions energy: -174.929 where: short stacking energy: -86.311 Base-Backbone interact. energy: 0.650 local terms energy: -98.180947 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -261.831868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.831868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.200051 (E_RNA) where: Base-Base interactions energy: -174.264 where: short stacking energy: -95.015 Base-Backbone interact. energy: -0.131 local terms energy: -87.805305 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -257.827464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.827464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.051644 (E_RNA) where: Base-Base interactions energy: -162.951 where: short stacking energy: -88.265 Base-Backbone interact. energy: -0.009 local terms energy: -95.091543 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -319.504048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.504048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.636975 (E_RNA) where: Base-Base interactions energy: -202.857 where: short stacking energy: -112.541 Base-Backbone interact. energy: -2.255 local terms energy: -114.525111 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -30.166 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: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -319.128036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.128036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.621527 (E_RNA) where: Base-Base interactions energy: -208.711 where: short stacking energy: -114.893 Base-Backbone interact. energy: -1.920 local terms energy: -108.990518 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -308.932851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.932851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.012226 (E_RNA) where: Base-Base interactions energy: -205.928 where: short stacking energy: -117.468 Base-Backbone interact. energy: -0.623 local terms energy: -102.461317 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -288.300310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.300310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.503071 (E_RNA) where: Base-Base interactions energy: -190.255 where: short stacking energy: -103.579 Base-Backbone interact. energy: -1.122 local terms energy: -97.126493 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -22.437 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: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -293.084420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.084420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.314125 (E_RNA) where: Base-Base interactions energy: -189.545 where: short stacking energy: -107.569 Base-Backbone interact. energy: -0.903 local terms energy: -102.866997 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -284.829875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.829875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.201625 (E_RNA) where: Base-Base interactions energy: -183.338 where: short stacking energy: -104.349 Base-Backbone interact. energy: 0.509 local terms energy: -102.373103 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -25.337 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: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -270.191966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.191966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.441006 (E_RNA) where: Base-Base interactions energy: -174.622 where: short stacking energy: -95.986 Base-Backbone interact. energy: -0.089 local terms energy: -95.729855 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -274.430885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.430885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.722381 (E_RNA) where: Base-Base interactions energy: -169.878 where: short stacking energy: -91.513 Base-Backbone interact. energy: -0.838 local terms energy: -104.005739 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -252.559497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.559497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.822368 (E_RNA) where: Base-Base interactions energy: -167.425 where: short stacking energy: -81.627 Base-Backbone interact. energy: -0.027 local terms energy: -85.370071 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -257.138374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.138374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.519193 (E_RNA) where: Base-Base interactions energy: -165.227 where: short stacking energy: -90.947 Base-Backbone interact. energy: -0.373 local terms energy: -91.919345 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -23.671 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: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -322.143587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.143587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.325145 (E_RNA) where: Base-Base interactions energy: -207.073 where: short stacking energy: -117.974 Base-Backbone interact. energy: -2.116 local terms energy: -113.136296 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -30.164 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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -309.964919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.964919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.180274 (E_RNA) where: Base-Base interactions energy: -199.019 where: short stacking energy: -108.573 Base-Backbone interact. energy: 1.850 local terms energy: -113.010946 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -27.003 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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -303.862322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.862322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.385301 (E_RNA) where: Base-Base interactions energy: -195.303 where: short stacking energy: -106.615 Base-Backbone interact. energy: -0.423 local terms energy: -108.658675 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -299.916346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.916346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.698630 (E_RNA) where: Base-Base interactions energy: -198.958 where: short stacking energy: -113.168 Base-Backbone interact. energy: 0.150 local terms energy: -103.891305 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -290.536847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.536847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.771503 (E_RNA) where: Base-Base interactions energy: -187.296 where: short stacking energy: -98.224 Base-Backbone interact. energy: -0.731 local terms energy: -102.744481 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -25.371 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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -279.691801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.691801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.001877 (E_RNA) where: Base-Base interactions energy: -173.227 where: short stacking energy: -83.798 Base-Backbone interact. energy: -1.083 local terms energy: -105.692563 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -22.426 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: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -272.254050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.254050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.413600 (E_RNA) where: Base-Base interactions energy: -174.753 where: short stacking energy: -89.854 Base-Backbone interact. energy: -0.712 local terms energy: -96.949180 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -26.833 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: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -267.466748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.466748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.655794 (E_RNA) where: Base-Base interactions energy: -175.991 where: short stacking energy: -94.965 Base-Backbone interact. energy: -0.010 local terms energy: -91.655143 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -249.119889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.119889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.259564 (E_RNA) where: Base-Base interactions energy: -165.694 where: short stacking energy: -89.510 Base-Backbone interact. energy: 0.904 local terms energy: -84.469142 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -231.963862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.963862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.137724 (E_RNA) where: Base-Base interactions energy: -152.694 where: short stacking energy: -77.295 Base-Backbone interact. energy: -0.484 local terms energy: -78.959270 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -16.198 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: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -320.467691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.467691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.527077 (E_RNA) where: Base-Base interactions energy: -207.197 where: short stacking energy: -118.162 Base-Backbone interact. energy: -0.321 local terms energy: -113.008847 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -310.454588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.454588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.794130 (E_RNA) where: Base-Base interactions energy: -201.348 where: short stacking energy: -110.346 Base-Backbone interact. energy: 1.501 local terms energy: -110.947420 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -30.563 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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -314.268978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.268978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.168484 (E_RNA) where: Base-Base interactions energy: -206.178 where: short stacking energy: -124.185 Base-Backbone interact. energy: -0.691 local terms energy: -111.299444 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 3.900 (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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -310.867832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.867832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.278851 (E_RNA) where: Base-Base interactions energy: -198.283 where: short stacking energy: -115.843 Base-Backbone interact. energy: -1.333 local terms energy: -111.662112 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -30.748 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -294.719431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.719431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.827529 (E_RNA) where: Base-Base interactions energy: -198.849 where: short stacking energy: -113.714 Base-Backbone interact. energy: -0.896 local terms energy: -95.081957 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -276.751932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.751932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.005492 (E_RNA) where: Base-Base interactions energy: -177.369 where: short stacking energy: -98.590 Base-Backbone interact. energy: -2.024 local terms energy: -97.612024 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -27.260 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -279.607195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.607195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.670836 (E_RNA) where: Base-Base interactions energy: -188.556 where: short stacking energy: -108.826 Base-Backbone interact. energy: 1.094 local terms energy: -92.209773 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -266.989992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.989992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.346847 (E_RNA) where: Base-Base interactions energy: -172.142 where: short stacking energy: -86.479 Base-Backbone interact. energy: -0.022 local terms energy: -95.183054 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -24.925 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -246.211779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.211779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.489368 (E_RNA) where: Base-Base interactions energy: -162.920 where: short stacking energy: -99.997 Base-Backbone interact. energy: -0.423 local terms energy: -84.146131 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -18.846 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -237.787835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.787835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.317881 (E_RNA) where: Base-Base interactions energy: -166.910 where: short stacking energy: -95.940 Base-Backbone interact. energy: 0.054 local terms energy: -71.462172 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -8.578 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -19.642 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: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -322.642502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.642502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.809105 (E_RNA) where: Base-Base interactions energy: -209.569 where: short stacking energy: -117.636 Base-Backbone interact. energy: -0.758 local terms energy: -112.481922 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -30.286 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -319.372962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.372962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.459995 (E_RNA) where: Base-Base interactions energy: -203.984 where: short stacking energy: -115.623 Base-Backbone interact. energy: -1.523 local terms energy: -113.953686 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -33.550 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -312.303648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.303648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.383954 (E_RNA) where: Base-Base interactions energy: -200.870 where: short stacking energy: -123.886 Base-Backbone interact. energy: -0.464 local terms energy: -111.050022 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -308.806501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.806501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.886665 (E_RNA) where: Base-Base interactions energy: -197.647 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.317 local terms energy: -110.922575 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -31.743 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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -288.148703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.148703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.500538 (E_RNA) where: Base-Base interactions energy: -181.692 where: short stacking energy: -96.246 Base-Backbone interact. energy: -0.222 local terms energy: -106.586535 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -29.527 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: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -283.710777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.710777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.236685 (E_RNA) where: Base-Base interactions energy: -186.436 where: short stacking energy: -107.512 Base-Backbone interact. energy: -0.636 local terms energy: -97.164883 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -30.198 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: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -273.547880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.547880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.668308 (E_RNA) where: Base-Base interactions energy: -178.670 where: short stacking energy: -91.295 Base-Backbone interact. energy: -1.265 local terms energy: -93.733869 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -24.774 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: 397 Temperature: 1.250000 Total energy: -259.393607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.393607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.970825 (E_RNA) where: Base-Base interactions energy: -174.805 where: short stacking energy: -97.960 Base-Backbone interact. energy: -0.351 local terms energy: -84.814582 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -27.961 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: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -256.594684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.594684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.955655 (E_RNA) where: Base-Base interactions energy: -175.733 where: short stacking energy: -96.578 Base-Backbone interact. energy: -0.228 local terms energy: -80.995048 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -7.905 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -259.369563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.369563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.693636 (E_RNA) where: Base-Base interactions energy: -166.950 where: short stacking energy: -91.938 Base-Backbone interact. energy: 0.065 local terms energy: -92.808660 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -23.787 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: 398 Temperature: 0.900000 Total energy: -327.394628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.394628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.482913 (E_RNA) where: Base-Base interactions energy: -208.059 where: short stacking energy: -115.614 Base-Backbone interact. energy: -0.033 local terms energy: -119.390307 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -311.540041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.540041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.595046 (E_RNA) where: Base-Base interactions energy: -196.865 where: short stacking energy: -111.213 Base-Backbone interact. energy: -0.001 local terms energy: -114.728482 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -33.295 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: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -309.961030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.961030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.490898 (E_RNA) where: Base-Base interactions energy: -194.665 where: short stacking energy: -105.387 Base-Backbone interact. energy: -0.372 local terms energy: -115.454035 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -31.344 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: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -304.611833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.611833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.757358 (E_RNA) where: Base-Base interactions energy: -196.092 where: short stacking energy: -111.833 Base-Backbone interact. energy: -0.001 local terms energy: -108.665174 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -30.407 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: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -291.688672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.688672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.118506 (E_RNA) where: Base-Base interactions energy: -201.338 where: short stacking energy: -111.340 Base-Backbone interact. energy: -0.790 local terms energy: -89.990765 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -278.394599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.394599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.408101 (E_RNA) where: Base-Base interactions energy: -182.168 where: short stacking energy: -99.682 Base-Backbone interact. energy: -0.782 local terms energy: -95.457796 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -23.949 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: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -271.436559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.436559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.653993 (E_RNA) where: Base-Base interactions energy: -173.511 where: short stacking energy: -96.995 Base-Backbone interact. energy: -0.037 local terms energy: -98.106286 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -266.724556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.724556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.674819 (E_RNA) where: Base-Base interactions energy: -166.770 where: short stacking energy: -96.375 Base-Backbone interact. energy: -0.619 local terms energy: -100.285623 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -261.189902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.189902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.271679 (E_RNA) where: Base-Base interactions energy: -177.165 where: short stacking energy: -92.792 Base-Backbone interact. energy: -1.331 local terms energy: -82.775442 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -243.202524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.202524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.327395 (E_RNA) where: Base-Base interactions energy: -151.693 where: short stacking energy: -94.845 Base-Backbone interact. energy: -0.510 local terms energy: -92.125026 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -328.165707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.165707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.195119 (E_RNA) where: Base-Base interactions energy: -214.054 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.442 local terms energy: -113.699104 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -308.066536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.066536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.293454 (E_RNA) where: Base-Base interactions energy: -202.364 where: short stacking energy: -115.635 Base-Backbone interact. energy: -0.654 local terms energy: -105.275736 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -316.800020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.800020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.926908 (E_RNA) where: Base-Base interactions energy: -202.795 where: short stacking energy: -110.163 Base-Backbone interact. energy: -0.147 local terms energy: -113.985622 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -31.841 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: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -307.437617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.437617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.675858 (E_RNA) where: Base-Base interactions energy: -197.409 where: short stacking energy: -107.648 Base-Backbone interact. energy: -0.605 local terms energy: -109.661848 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -32.747 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: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -294.039050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.039050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.301261 (E_RNA) where: Base-Base interactions energy: -186.665 where: short stacking energy: -113.782 Base-Backbone interact. energy: -0.687 local terms energy: -106.949110 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -285.845682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.845682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.073498 (E_RNA) where: Base-Base interactions energy: -185.874 where: short stacking energy: -104.993 Base-Backbone interact. energy: -0.419 local terms energy: -99.780389 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -29.418 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: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -268.493145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.493145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.522316 (E_RNA) where: Base-Base interactions energy: -179.882 where: short stacking energy: -98.781 Base-Backbone interact. energy: -0.416 local terms energy: -88.224360 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -261.266607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.266607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.567032 (E_RNA) where: Base-Base interactions energy: -162.831 where: short stacking energy: -91.666 Base-Backbone interact. energy: -0.127 local terms energy: -98.609741 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -23.954 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: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -269.637842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.637842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.717680 (E_RNA) where: Base-Base interactions energy: -177.615 where: short stacking energy: -88.821 Base-Backbone interact. energy: -0.903 local terms energy: -91.199388 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -257.943544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.943544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.265558 (E_RNA) where: Base-Base interactions energy: -171.405 where: short stacking energy: -97.403 Base-Backbone interact. energy: -0.310 local terms energy: -86.551314 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -26.427 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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -322.186378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.186378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.309900 (E_RNA) where: Base-Base interactions energy: -201.339 where: short stacking energy: -113.722 Base-Backbone interact. energy: -1.110 local terms energy: -119.861089 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -30.420 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: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -315.430128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.430128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.616018 (E_RNA) where: Base-Base interactions energy: -204.724 where: short stacking energy: -108.575 Base-Backbone interact. energy: -0.509 local terms energy: -110.383235 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -28.970 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: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -319.877340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.877340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.943883 (E_RNA) where: Base-Base interactions energy: -207.830 where: short stacking energy: -121.626 Base-Backbone interact. energy: -0.619 local terms energy: -111.494412 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -30.690 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: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -297.194204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.194204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.320558 (E_RNA) where: Base-Base interactions energy: -203.438 where: short stacking energy: -102.917 Base-Backbone interact. energy: -0.873 local terms energy: -93.009876 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -24.809 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: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -290.118267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.118267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.483337 (E_RNA) where: Base-Base interactions energy: -190.835 where: short stacking energy: -104.185 Base-Backbone interact. energy: -0.636 local terms energy: -99.012625 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -28.567 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: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -273.761112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.761112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.293870 (E_RNA) where: Base-Base interactions energy: -180.718 where: short stacking energy: -99.257 Base-Backbone interact. energy: -0.038 local terms energy: -93.537323 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -278.258678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.258678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.745060 (E_RNA) where: Base-Base interactions energy: -179.510 where: short stacking energy: -102.922 Base-Backbone interact. energy: -0.239 local terms energy: -98.995451 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -29.029 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -266.799962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.799962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.063900 (E_RNA) where: Base-Base interactions energy: -171.962 where: short stacking energy: -87.722 Base-Backbone interact. energy: -1.005 local terms energy: -94.097264 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -278.889092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.889092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.114806 (E_RNA) where: Base-Base interactions energy: -186.004 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.003 local terms energy: -93.107532 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -23.549 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: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -250.196448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.196448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.966838 (E_RNA) where: Base-Base interactions energy: -149.898 where: short stacking energy: -83.384 Base-Backbone interact. energy: -0.018 local terms energy: -101.050348 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -22.010 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: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -319.294079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.294079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.363102 (E_RNA) where: Base-Base interactions energy: -217.229 where: short stacking energy: -120.982 Base-Backbone interact. energy: -0.624 local terms energy: -101.510027 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -30.007 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: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -320.012189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.012189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.121876 (E_RNA) where: Base-Base interactions energy: -207.716 where: short stacking energy: -117.426 Base-Backbone interact. energy: -0.396 local terms energy: -112.010264 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -313.116183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.116183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.806314 (E_RNA) where: Base-Base interactions energy: -205.154 where: short stacking energy: -112.181 Base-Backbone interact. energy: -0.389 local terms energy: -108.263391 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -29.540 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: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -302.841261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.841261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.997955 (E_RNA) where: Base-Base interactions energy: -199.960 where: short stacking energy: -114.451 Base-Backbone interact. energy: -0.681 local terms energy: -102.356255 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -301.400277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.400277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.707263 (E_RNA) where: Base-Base interactions energy: -198.822 where: short stacking energy: -109.146 Base-Backbone interact. energy: 0.351 local terms energy: -103.236777 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -30.881 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: 401 Temperature: 1.150000 Total energy: -287.304196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.304196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.387514 (E_RNA) where: Base-Base interactions energy: -200.919 where: short stacking energy: -102.639 Base-Backbone interact. energy: -0.284 local terms energy: -86.184108 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -274.310573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.310573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.888148 (E_RNA) where: Base-Base interactions energy: -178.844 where: short stacking energy: -98.389 Base-Backbone interact. energy: -0.804 local terms energy: -95.239966 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -20.783 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -267.581856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.581856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.610443 (E_RNA) where: Base-Base interactions energy: -171.578 where: short stacking energy: -88.551 Base-Backbone interact. energy: -0.707 local terms energy: -95.325413 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -256.514145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.514145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.629816 (E_RNA) where: Base-Base interactions energy: -159.926 where: short stacking energy: -83.741 Base-Backbone interact. energy: -1.374 local terms energy: -95.329929 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -259.783081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.783081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.788529 (E_RNA) where: Base-Base interactions energy: -171.006 where: short stacking energy: -93.990 Base-Backbone interact. energy: -0.878 local terms energy: -87.904421 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -23.037 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: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -321.144097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.144097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.284520 (E_RNA) where: Base-Base interactions energy: -209.853 where: short stacking energy: -120.111 Base-Backbone interact. energy: -1.033 local terms energy: -110.398397 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -32.469 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -327.053537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.053537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.450084 (E_RNA) where: Base-Base interactions energy: -207.659 where: short stacking energy: -125.339 Base-Backbone interact. energy: -0.009 local terms energy: -119.781915 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -33.393 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: 402 Temperature: 1.000000 Total energy: -317.755097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.755097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.092529 (E_RNA) where: Base-Base interactions energy: -200.665 where: short stacking energy: -117.360 Base-Backbone interact. energy: -0.718 local terms energy: -116.709828 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -295.703032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.703032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.782150 (E_RNA) where: Base-Base interactions energy: -188.028 where: short stacking energy: -108.110 Base-Backbone interact. energy: -1.269 local terms energy: -106.484796 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -27.629 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: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -295.842285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.842285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.927142 (E_RNA) where: Base-Base interactions energy: -191.203 where: short stacking energy: -101.369 Base-Backbone interact. energy: -0.560 local terms energy: -104.164004 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -28.142 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: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -289.156224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.156224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.532336 (E_RNA) where: Base-Base interactions energy: -188.073 where: short stacking energy: -106.753 Base-Backbone interact. energy: -0.001 local terms energy: -101.458218 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -32.122 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: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -271.584904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.584904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.683255 (E_RNA) where: Base-Base interactions energy: -183.201 where: short stacking energy: -101.158 Base-Backbone interact. energy: -0.052 local terms energy: -88.430805 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -267.534475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.534475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.755569 (E_RNA) where: Base-Base interactions energy: -174.768 where: short stacking energy: -88.586 Base-Backbone interact. energy: 0.178 local terms energy: -95.166376 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -244.977152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.977152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.338725 (E_RNA) where: Base-Base interactions energy: -171.124 where: short stacking energy: -97.169 Base-Backbone interact. energy: -0.137 local terms energy: -74.077420 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -264.002566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.002566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.141606 (E_RNA) where: Base-Base interactions energy: -176.919 where: short stacking energy: -90.562 Base-Backbone interact. energy: -1.536 local terms energy: -85.686567 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -313.758636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.758636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.920115 (E_RNA) where: Base-Base interactions energy: -200.199 where: short stacking energy: -109.920 Base-Backbone interact. energy: -1.105 local terms energy: -112.615812 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -32.027 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -319.565158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.565158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.576678 (E_RNA) where: Base-Base interactions energy: -202.666 where: short stacking energy: -115.003 Base-Backbone interact. energy: -0.438 local terms energy: -116.472805 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -316.570517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.570517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.917570 (E_RNA) where: Base-Base interactions energy: -207.046 where: short stacking energy: -120.204 Base-Backbone interact. energy: -0.009 local terms energy: -109.862335 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -285.724444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.724444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.051696 (E_RNA) where: Base-Base interactions energy: -187.277 where: short stacking energy: -104.452 Base-Backbone interact. energy: -1.038 local terms energy: -97.737193 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -25.220 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: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -293.857317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.857317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.008951 (E_RNA) where: Base-Base interactions energy: -199.004 where: short stacking energy: -108.701 Base-Backbone interact. energy: -0.340 local terms energy: -94.665391 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -26.595 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: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -284.331202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.331202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.019857 (E_RNA) where: Base-Base interactions energy: -191.013 where: short stacking energy: -102.661 Base-Backbone interact. energy: -0.519 local terms energy: -93.487690 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -28.014 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: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -278.084779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.084779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.098896 (E_RNA) where: Base-Base interactions energy: -191.965 where: short stacking energy: -103.147 Base-Backbone interact. energy: 0.148 local terms energy: -87.281369 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -31.063 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: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -249.630950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.630950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.146694 (E_RNA) where: Base-Base interactions energy: -170.090 where: short stacking energy: -84.339 Base-Backbone interact. energy: -1.398 local terms energy: -79.658707 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -20.411 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -264.279076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.279076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.345980 (E_RNA) where: Base-Base interactions energy: -171.411 where: short stacking energy: -94.249 Base-Backbone interact. energy: -0.786 local terms energy: -92.148748 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -252.033283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.033283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.118785 (E_RNA) where: Base-Base interactions energy: -176.002 where: short stacking energy: -96.616 Base-Backbone interact. energy: 0.986 local terms energy: -77.102977 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -325.735677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.735677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.795184 (E_RNA) where: Base-Base interactions energy: -207.866 where: short stacking energy: -119.865 Base-Backbone interact. energy: -0.924 local terms energy: -117.005993 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -319.421217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.421217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.791907 (E_RNA) where: Base-Base interactions energy: -198.469 where: short stacking energy: -108.221 Base-Backbone interact. energy: -1.495 local terms energy: -119.827077 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -33.044 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: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -302.520462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.520462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.647219 (E_RNA) where: Base-Base interactions energy: -188.037 where: short stacking energy: -105.215 Base-Backbone interact. energy: -1.036 local terms energy: -113.574513 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -308.299082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.299082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.405932 (E_RNA) where: Base-Base interactions energy: -206.957 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.533 local terms energy: -100.915488 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -32.131 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: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -296.437738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.437738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.780292 (E_RNA) where: Base-Base interactions energy: -193.042 where: short stacking energy: -112.666 Base-Backbone interact. energy: -0.717 local terms energy: -103.021322 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -27.652 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: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -278.858383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.858383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.963752 (E_RNA) where: Base-Base interactions energy: -178.292 where: short stacking energy: -101.204 Base-Backbone interact. energy: 0.570 local terms energy: -101.242301 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -26.348 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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -266.453614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.453614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.040519 (E_RNA) where: Base-Base interactions energy: -171.804 where: short stacking energy: -91.288 Base-Backbone interact. energy: -0.468 local terms energy: -96.768462 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -26.822 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: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -291.447004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.447004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.942240 (E_RNA) where: Base-Base interactions energy: -184.200 where: short stacking energy: -101.074 Base-Backbone interact. energy: -0.004 local terms energy: -107.737971 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -259.311481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.311481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.799214 (E_RNA) where: Base-Base interactions energy: -170.048 where: short stacking energy: -88.262 Base-Backbone interact. energy: 0.242 local terms energy: -89.992402 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -22.299 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: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -252.937097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.937097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.363686 (E_RNA) where: Base-Base interactions energy: -163.249 where: short stacking energy: -83.463 Base-Backbone interact. energy: -0.381 local terms energy: -89.733889 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -20.288 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: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -322.615297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.615297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.886443 (E_RNA) where: Base-Base interactions energy: -207.070 where: short stacking energy: -121.608 Base-Backbone interact. energy: -1.008 local terms energy: -114.808250 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -33.805 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -322.536846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.536846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.586297 (E_RNA) where: Base-Base interactions energy: -206.629 where: short stacking energy: -115.490 Base-Backbone interact. energy: 0.328 local terms energy: -116.285756 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -294.227455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.227455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.249605 (E_RNA) where: Base-Base interactions energy: -195.884 where: short stacking energy: -101.253 Base-Backbone interact. energy: -0.423 local terms energy: -97.942309 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -294.255363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.255363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.407627 (E_RNA) where: Base-Base interactions energy: -194.997 where: short stacking energy: -107.255 Base-Backbone interact. energy: -0.466 local terms energy: -98.944158 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -30.614 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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -292.365286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.365286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.522773 (E_RNA) where: Base-Base interactions energy: -182.482 where: short stacking energy: -105.989 Base-Backbone interact. energy: -0.033 local terms energy: -110.008216 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -29.405 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: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -280.059811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.059811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.155436 (E_RNA) where: Base-Base interactions energy: -185.449 where: short stacking energy: -97.620 Base-Backbone interact. energy: -1.093 local terms energy: -93.612889 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -28.159 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -265.003445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.003445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.841814 (E_RNA) where: Base-Base interactions energy: -178.589 where: short stacking energy: -88.554 Base-Backbone interact. energy: 0.353 local terms energy: -89.605531 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -270.960859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.960859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.547163 (E_RNA) where: Base-Base interactions energy: -181.732 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.003 local terms energy: -89.812121 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -267.369775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.369775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.431572 (E_RNA) where: Base-Base interactions energy: -174.588 where: short stacking energy: -94.734 Base-Backbone interact. energy: -0.183 local terms energy: -92.660631 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -256.577312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.577312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.806801 (E_RNA) where: Base-Base interactions energy: -166.165 where: short stacking energy: -84.071 Base-Backbone interact. energy: -0.033 local terms energy: -90.609161 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -328.018841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.018841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.048933 (E_RNA) where: Base-Base interactions energy: -211.860 where: short stacking energy: -123.061 Base-Backbone interact. energy: -1.138 local terms energy: -115.050261 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -308.994129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.994129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.303218 (E_RNA) where: Base-Base interactions energy: -199.798 where: short stacking energy: -95.044 Base-Backbone interact. energy: -0.483 local terms energy: -109.022661 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -300.791087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.791087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.957873 (E_RNA) where: Base-Base interactions energy: -197.662 where: short stacking energy: -108.257 Base-Backbone interact. energy: -0.217 local terms energy: -103.079161 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -25.985 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: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -301.639993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.639993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.707086 (E_RNA) where: Base-Base interactions energy: -204.767 where: short stacking energy: -116.715 Base-Backbone interact. energy: -0.071 local terms energy: -96.868609 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -30.084 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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -288.183273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.183273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.235123 (E_RNA) where: Base-Base interactions energy: -184.268 where: short stacking energy: -105.994 Base-Backbone interact. energy: -0.754 local terms energy: -103.212535 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -281.191868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.191868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.803812 (E_RNA) where: Base-Base interactions energy: -179.360 where: short stacking energy: -97.806 Base-Backbone interact. energy: -0.863 local terms energy: -101.581555 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -267.360125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.360125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.556214 (E_RNA) where: Base-Base interactions energy: -173.047 where: short stacking energy: -89.953 Base-Backbone interact. energy: -1.172 local terms energy: -93.337700 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -24.997 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: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -262.085204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.085204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.923436 (E_RNA) where: Base-Base interactions energy: -170.509 where: short stacking energy: -85.893 Base-Backbone interact. energy: -1.057 local terms energy: -91.357448 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -17.680 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: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -267.903380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.903380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.294586 (E_RNA) where: Base-Base interactions energy: -173.966 where: short stacking energy: -93.126 Base-Backbone interact. energy: -2.667 local terms energy: -91.661267 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -25.219 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: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -251.379331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.379331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.952357 (E_RNA) where: Base-Base interactions energy: -162.749 where: short stacking energy: -91.889 Base-Backbone interact. energy: -0.061 local terms energy: -89.142920 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -320.237958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.237958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.275067 (E_RNA) where: Base-Base interactions energy: -204.601 where: short stacking energy: -115.632 Base-Backbone interact. energy: -0.296 local terms energy: -115.377962 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -292.648655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.648655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.970971 (E_RNA) where: Base-Base interactions energy: -187.213 where: short stacking energy: -104.538 Base-Backbone interact. energy: -0.794 local terms energy: -104.964049 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -28.008 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: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -296.429764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.429764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.498319 (E_RNA) where: Base-Base interactions energy: -193.045 where: short stacking energy: -111.155 Base-Backbone interact. energy: -0.864 local terms energy: -102.589056 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -292.507995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.507995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.887420 (E_RNA) where: Base-Base interactions energy: -206.701 where: short stacking energy: -105.834 Base-Backbone interact. energy: -0.046 local terms energy: -86.140204 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -9.879 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -26.573 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -287.891959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.891959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.915328 (E_RNA) where: Base-Base interactions energy: -190.228 where: short stacking energy: -108.196 Base-Backbone interact. energy: -0.724 local terms energy: -96.963107 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -271.018004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.018004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.215443 (E_RNA) where: Base-Base interactions energy: -172.470 where: short stacking energy: -83.221 Base-Backbone interact. energy: -0.315 local terms energy: -98.430893 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -279.039078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.039078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.098711 (E_RNA) where: Base-Base interactions energy: -183.672 where: short stacking energy: -105.096 Base-Backbone interact. energy: -0.231 local terms energy: -95.196241 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -278.500126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.500126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804725 (E_RNA) where: Base-Base interactions energy: -181.945 where: short stacking energy: -98.666 Base-Backbone interact. energy: -0.476 local terms energy: -96.383869 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -25.394 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: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -254.225881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.225881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.429628 (E_RNA) where: Base-Base interactions energy: -166.224 where: short stacking energy: -90.113 Base-Backbone interact. energy: -0.741 local terms energy: -87.463919 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -259.154291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.154291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.338963 (E_RNA) where: Base-Base interactions energy: -165.759 where: short stacking energy: -96.477 Base-Backbone interact. energy: -0.354 local terms energy: -93.226859 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -300.460531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.460531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.761788 (E_RNA) where: Base-Base interactions energy: -195.604 where: short stacking energy: -112.069 Base-Backbone interact. energy: -1.615 local terms energy: -103.542909 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -26.820 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: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -316.804177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.804177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.964895 (E_RNA) where: Base-Base interactions energy: -198.835 where: short stacking energy: -114.505 Base-Backbone interact. energy: -0.225 local terms energy: -117.904589 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -294.821179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.821179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.868420 (E_RNA) where: Base-Base interactions energy: -185.086 where: short stacking energy: -98.701 Base-Backbone interact. energy: -1.075 local terms energy: -108.707652 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -24.499 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -294.290732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.290732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.291125 (E_RNA) where: Base-Base interactions energy: -192.141 where: short stacking energy: -103.502 Base-Backbone interact. energy: -1.661 local terms energy: -100.488960 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -270.840967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.840967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.199951 (E_RNA) where: Base-Base interactions energy: -174.725 where: short stacking energy: -101.471 Base-Backbone interact. energy: -0.664 local terms energy: -95.811289 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -287.879304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.879304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.278299 (E_RNA) where: Base-Base interactions energy: -184.708 where: short stacking energy: -104.670 Base-Backbone interact. energy: -0.009 local terms energy: -103.561285 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -265.560490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.560490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.656009 (E_RNA) where: Base-Base interactions energy: -174.152 where: short stacking energy: -89.011 Base-Backbone interact. energy: -1.359 local terms energy: -90.144836 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -263.448738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.448738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.474520 (E_RNA) where: Base-Base interactions energy: -168.883 where: short stacking energy: -88.199 Base-Backbone interact. energy: -0.119 local terms energy: -94.473002 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -268.658406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.658406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.782968 (E_RNA) where: Base-Base interactions energy: -171.392 where: short stacking energy: -95.208 Base-Backbone interact. energy: 1.337 local terms energy: -98.728595 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -235.843515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.843515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.077316 (E_RNA) where: Base-Base interactions energy: -158.812 where: short stacking energy: -88.845 Base-Backbone interact. energy: -1.024 local terms energy: -77.241063 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -10.132 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -307.200331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.200331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.232413 (E_RNA) where: Base-Base interactions energy: -195.394 where: short stacking energy: -109.883 Base-Backbone interact. energy: -3.058 local terms energy: -108.780774 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -26.210 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -311.823200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.823200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.063443 (E_RNA) where: Base-Base interactions energy: -201.183 where: short stacking energy: -107.817 Base-Backbone interact. energy: -0.935 local terms energy: -109.945103 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -28.875 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: 409 Temperature: 1.000000 Total energy: -313.971976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.971976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.028114 (E_RNA) where: Base-Base interactions energy: -203.622 where: short stacking energy: -119.637 Base-Backbone interact. energy: -1.286 local terms energy: -109.120866 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -302.262941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.262941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.390890 (E_RNA) where: Base-Base interactions energy: -195.192 where: short stacking energy: -112.133 Base-Backbone interact. energy: -0.786 local terms energy: -106.412595 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -278.331659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.331659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.595527 (E_RNA) where: Base-Base interactions energy: -175.521 where: short stacking energy: -101.310 Base-Backbone interact. energy: -0.281 local terms energy: -102.793223 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -287.830492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.830492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.799026 (E_RNA) where: Base-Base interactions energy: -178.607 where: short stacking energy: -93.668 Base-Backbone interact. energy: -1.609 local terms energy: -108.583720 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -26.651 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: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -269.251874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.251874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.469342 (E_RNA) where: Base-Base interactions energy: -175.408 where: short stacking energy: -97.880 Base-Backbone interact. energy: -0.600 local terms energy: -93.461899 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -277.539781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.539781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.585566 (E_RNA) where: Base-Base interactions energy: -186.472 where: short stacking energy: -104.470 Base-Backbone interact. energy: -0.009 local terms energy: -91.104975 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -260.506869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.506869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.895041 (E_RNA) where: Base-Base interactions energy: -176.123 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.386 local terms energy: -84.385466 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -248.504337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.504337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.765485 (E_RNA) where: Base-Base interactions energy: -157.150 where: short stacking energy: -83.211 Base-Backbone interact. energy: -0.150 local terms energy: -91.465334 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -326.253342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.253342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.302448 (E_RNA) where: Base-Base interactions energy: -211.816 where: short stacking energy: -120.609 Base-Backbone interact. energy: -0.615 local terms energy: -113.871955 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -31.754 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -302.139544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.139544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.292241 (E_RNA) where: Base-Base interactions energy: -191.076 where: short stacking energy: -106.387 Base-Backbone interact. energy: -1.008 local terms energy: -110.208369 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -309.032143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.032143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.381773 (E_RNA) where: Base-Base interactions energy: -196.168 where: short stacking energy: -115.727 Base-Backbone interact. energy: -0.035 local terms energy: -113.178880 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -29.061 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: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -284.215012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.215012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.383260 (E_RNA) where: Base-Base interactions energy: -188.522 where: short stacking energy: -93.378 Base-Backbone interact. energy: -0.123 local terms energy: -95.737600 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -288.268252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.268252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.482999 (E_RNA) where: Base-Base interactions energy: -186.323 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.664 local terms energy: -101.495749 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -263.790414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.790414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.047452 (E_RNA) where: Base-Base interactions energy: -182.497 where: short stacking energy: -92.765 Base-Backbone interact. energy: -0.737 local terms energy: -80.814089 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -19.697 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: 410 Temperature: 1.200000 Total energy: -286.149458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.149458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.260064 (E_RNA) where: Base-Base interactions energy: -190.229 where: short stacking energy: -106.954 Base-Backbone interact. energy: -0.674 local terms energy: -95.357312 where: bonds (distance) C4'-P energy: -8.196 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -30.504 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: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -263.900503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.900503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.103184 (E_RNA) where: Base-Base interactions energy: -171.407 where: short stacking energy: -85.640 Base-Backbone interact. energy: -1.740 local terms energy: -90.956444 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -21.558 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: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -258.445672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.445672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.534532 (E_RNA) where: Base-Base interactions energy: -173.945 where: short stacking energy: -95.366 Base-Backbone interact. energy: -0.602 local terms energy: -83.987117 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -258.408551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.408551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.353542 (E_RNA) where: Base-Base interactions energy: -167.314 where: short stacking energy: -94.187 Base-Backbone interact. energy: -0.708 local terms energy: -91.331297 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -318.037343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.037343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.066999 (E_RNA) where: Base-Base interactions energy: -207.975 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.817 local terms energy: -109.275230 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -309.779630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.779630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.845005 (E_RNA) where: Base-Base interactions energy: -199.358 where: short stacking energy: -111.948 Base-Backbone interact. energy: -0.694 local terms energy: -109.792990 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -29.045 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -308.245884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.245884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.350889 (E_RNA) where: Base-Base interactions energy: -198.045 where: short stacking energy: -109.731 Base-Backbone interact. energy: -0.838 local terms energy: -109.467565 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -296.154564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.154564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.350507 (E_RNA) where: Base-Base interactions energy: -195.422 where: short stacking energy: -104.686 Base-Backbone interact. energy: -0.223 local terms energy: -100.705630 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -28.836 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -294.208691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.208691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.587938 (E_RNA) where: Base-Base interactions energy: -188.772 where: short stacking energy: -106.426 Base-Backbone interact. energy: -0.415 local terms energy: -105.401083 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -27.297 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: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -284.195906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.195906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.595487 (E_RNA) where: Base-Base interactions energy: -188.435 where: short stacking energy: -99.181 Base-Backbone interact. energy: -1.995 local terms energy: -94.166005 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -27.858 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: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -275.193660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.193660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.283366 (E_RNA) where: Base-Base interactions energy: -174.689 where: short stacking energy: -100.079 Base-Backbone interact. energy: 0.262 local terms energy: -100.856844 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -27.045 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: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -279.056870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.056870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.659812 (E_RNA) where: Base-Base interactions energy: -179.284 where: short stacking energy: -104.097 Base-Backbone interact. energy: -0.181 local terms energy: -100.194094 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -26.361 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: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -258.039388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.039388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.580725 (E_RNA) where: Base-Base interactions energy: -170.640 where: short stacking energy: -94.891 Base-Backbone interact. energy: 0.803 local terms energy: -88.743500 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -245.172989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.172989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.261430 (E_RNA) where: Base-Base interactions energy: -165.060 where: short stacking energy: -92.828 Base-Backbone interact. energy: -0.460 local terms energy: -79.741556 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -327.144711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.144711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.371969 (E_RNA) where: Base-Base interactions energy: -208.348 where: short stacking energy: -121.330 Base-Backbone interact. energy: -0.989 local terms energy: -118.035560 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -30.202 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: 412 Temperature: 0.950000 Total energy: -303.244080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.244080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.529015 (E_RNA) where: Base-Base interactions energy: -193.749 where: short stacking energy: -108.579 Base-Backbone interact. energy: -0.860 local terms energy: -108.920217 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -30.719 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: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -305.192881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.192881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.393189 (E_RNA) where: Base-Base interactions energy: -197.066 where: short stacking energy: -105.805 Base-Backbone interact. energy: -1.689 local terms energy: -106.638458 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -300.814236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.814236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.910492 (E_RNA) where: Base-Base interactions energy: -197.239 where: short stacking energy: -105.715 Base-Backbone interact. energy: -0.352 local terms energy: -103.319446 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -27.197 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: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -288.462673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.462673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.582641 (E_RNA) where: Base-Base interactions energy: -186.099 where: short stacking energy: -100.624 Base-Backbone interact. energy: -0.016 local terms energy: -102.468413 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -280.109907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.109907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.388250 (E_RNA) where: Base-Base interactions energy: -187.475 where: short stacking energy: -104.359 Base-Backbone interact. energy: -0.217 local terms energy: -92.696483 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: -20.412 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: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -269.829239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.829239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.141280 (E_RNA) where: Base-Base interactions energy: -180.077 where: short stacking energy: -98.197 Base-Backbone interact. energy: -0.084 local terms energy: -89.980769 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -26.220 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: 412 Temperature: 1.250000 Total energy: -260.927687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.927687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.193896 (E_RNA) where: Base-Base interactions energy: -169.196 where: short stacking energy: -88.924 Base-Backbone interact. energy: -1.044 local terms energy: -90.953130 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -19.996 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: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -252.448339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.448339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.585356 (E_RNA) where: Base-Base interactions energy: -172.640 where: short stacking energy: -93.811 Base-Backbone interact. energy: -0.598 local terms energy: -79.346865 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -254.785249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.785249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.343006 (E_RNA) where: Base-Base interactions energy: -168.117 where: short stacking energy: -90.600 Base-Backbone interact. energy: -0.135 local terms energy: -87.090534 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -24.205 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: 413 Temperature: 0.900000 Total energy: -329.047831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.047831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.541436 (E_RNA) where: Base-Base interactions energy: -209.437 where: short stacking energy: -118.258 Base-Backbone interact. energy: -0.427 local terms energy: -119.677890 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -300.080440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.080440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.198428 (E_RNA) where: Base-Base interactions energy: -188.332 where: short stacking energy: -107.003 Base-Backbone interact. energy: -0.427 local terms energy: -111.439104 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -299.927646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.927646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.964504 (E_RNA) where: Base-Base interactions energy: -193.805 where: short stacking energy: -107.093 Base-Backbone interact. energy: -1.145 local terms energy: -105.014366 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -291.138000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.138000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.933512 (E_RNA) where: Base-Base interactions energy: -194.701 where: short stacking energy: -103.310 Base-Backbone interact. energy: -1.888 local terms energy: -95.344722 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -28.702 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: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -285.903678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.903678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.005119 (E_RNA) where: Base-Base interactions energy: -185.887 where: short stacking energy: -100.044 Base-Backbone interact. energy: -0.169 local terms energy: -99.949216 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -273.019077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.019077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.172900 (E_RNA) where: Base-Base interactions energy: -179.286 where: short stacking energy: -97.457 Base-Backbone interact. energy: -0.431 local terms energy: -93.456204 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -277.642619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.642619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.864470 (E_RNA) where: Base-Base interactions energy: -175.794 where: short stacking energy: -88.492 Base-Backbone interact. energy: -0.083 local terms energy: -101.987880 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -261.753541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.753541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.900014 (E_RNA) where: Base-Base interactions energy: -171.743 where: short stacking energy: -95.735 Base-Backbone interact. energy: -0.334 local terms energy: -89.822836 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -270.511604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.511604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.553269 (E_RNA) where: Base-Base interactions energy: -186.489 where: short stacking energy: -97.084 Base-Backbone interact. energy: -0.428 local terms energy: -83.635891 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -26.067 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: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -245.120745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.120745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.769808 (E_RNA) where: Base-Base interactions energy: -165.476 where: short stacking energy: -88.574 Base-Backbone interact. energy: -0.066 local terms energy: -80.228006 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -3.811 tors. eta vs tors. theta energy: -21.020 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: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -304.172333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.172333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.493592 (E_RNA) where: Base-Base interactions energy: -192.968 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.298 local terms energy: -111.227746 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -26.803 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: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -322.385935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.385935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.428248 (E_RNA) where: Base-Base interactions energy: -211.704 where: short stacking energy: -128.063 Base-Backbone interact. energy: 0.342 local terms energy: -111.065585 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -305.610566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.610566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.730389 (E_RNA) where: Base-Base interactions energy: -196.873 where: short stacking energy: -104.870 Base-Backbone interact. energy: 0.711 local terms energy: -109.568293 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -29.650 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: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -299.661978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.661978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.974587 (E_RNA) where: Base-Base interactions energy: -201.997 where: short stacking energy: -107.660 Base-Backbone interact. energy: -1.065 local terms energy: -96.912065 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -20.897 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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -292.542597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.542597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.498777 (E_RNA) where: Base-Base interactions energy: -190.490 where: short stacking energy: -111.515 Base-Backbone interact. energy: -0.695 local terms energy: -103.313982 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -24.187 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: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -276.823014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.823014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.072598 (E_RNA) where: Base-Base interactions energy: -188.473 where: short stacking energy: -104.439 Base-Backbone interact. energy: -0.382 local terms energy: -88.218104 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -274.876639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.876639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.262656 (E_RNA) where: Base-Base interactions energy: -183.740 where: short stacking energy: -97.998 Base-Backbone interact. energy: -0.379 local terms energy: -91.143399 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -277.712726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.712726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.950546 (E_RNA) where: Base-Base interactions energy: -182.794 where: short stacking energy: -100.586 Base-Backbone interact. energy: 0.305 local terms energy: -95.461804 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -263.923682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.923682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.115448 (E_RNA) where: Base-Base interactions energy: -172.652 where: short stacking energy: -99.101 Base-Backbone interact. energy: 0.029 local terms energy: -91.491750 where: bonds (distance) C4'-P energy: -8.328 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -247.999736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.999736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.542433 (E_RNA) where: Base-Base interactions energy: -166.149 where: short stacking energy: -85.405 Base-Backbone interact. energy: -0.257 local terms energy: -83.136447 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -316.726140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.726140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.022719 (E_RNA) where: Base-Base interactions energy: -207.322 where: short stacking energy: -111.234 Base-Backbone interact. energy: -0.581 local terms energy: -109.119891 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -324.649649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.649649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.745939 (E_RNA) where: Base-Base interactions energy: -220.071 where: short stacking energy: -124.794 Base-Backbone interact. energy: -0.585 local terms energy: -104.089728 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -31.735 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: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -310.639120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.639120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.914947 (E_RNA) where: Base-Base interactions energy: -201.162 where: short stacking energy: -118.299 Base-Backbone interact. energy: -0.206 local terms energy: -109.546664 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -29.954 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: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -300.032301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.032301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.331251 (E_RNA) where: Base-Base interactions energy: -197.063 where: short stacking energy: -110.541 Base-Backbone interact. energy: -1.432 local terms energy: -101.836129 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -282.603102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.603102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.871079 (E_RNA) where: Base-Base interactions energy: -176.519 where: short stacking energy: -97.986 Base-Backbone interact. energy: -0.515 local terms energy: -105.836963 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -277.190493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.190493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.587479 (E_RNA) where: Base-Base interactions energy: -180.684 where: short stacking energy: -100.582 Base-Backbone interact. energy: -0.199 local terms energy: -96.704405 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -10.861 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -272.736605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.736605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.198187 (E_RNA) where: Base-Base interactions energy: -177.119 where: short stacking energy: -103.906 Base-Backbone interact. energy: -1.774 local terms energy: -94.305218 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -267.814180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.814180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.292689 (E_RNA) where: Base-Base interactions energy: -172.836 where: short stacking energy: -98.457 Base-Backbone interact. energy: -0.158 local terms energy: -95.299453 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -258.964437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.964437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.069259 (E_RNA) where: Base-Base interactions energy: -176.898 where: short stacking energy: -92.776 Base-Backbone interact. energy: -0.326 local terms energy: -81.845073 where: bonds (distance) C4'-P energy: -9.413 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -23.791 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -262.928226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.928226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.227979 (E_RNA) where: Base-Base interactions energy: -171.598 where: short stacking energy: -91.668 Base-Backbone interact. energy: -1.924 local terms energy: -89.705287 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -321.547593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.547593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.599084 (E_RNA) where: Base-Base interactions energy: -208.166 where: short stacking energy: -114.974 Base-Backbone interact. energy: -0.883 local terms energy: -112.550478 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -31.480 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: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -309.651940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.651940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.962721 (E_RNA) where: Base-Base interactions energy: -204.671 where: short stacking energy: -113.462 Base-Backbone interact. energy: -0.678 local terms energy: -104.613939 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -297.039131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.039131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.413096 (E_RNA) where: Base-Base interactions energy: -193.767 where: short stacking energy: -112.295 Base-Backbone interact. energy: -0.901 local terms energy: -102.745095 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -297.321861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.321861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.759324 (E_RNA) where: Base-Base interactions energy: -192.074 where: short stacking energy: -107.426 Base-Backbone interact. energy: -0.009 local terms energy: -105.676163 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -30.580 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: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -291.378675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.378675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.408754 (E_RNA) where: Base-Base interactions energy: -193.310 where: short stacking energy: -104.782 Base-Backbone interact. energy: -1.498 local terms energy: -96.600663 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -23.908 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: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -284.564887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.564887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.728973 (E_RNA) where: Base-Base interactions energy: -190.287 where: short stacking energy: -109.597 Base-Backbone interact. energy: -0.328 local terms energy: -94.114134 where: bonds (distance) C4'-P energy: -8.892 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -27.978 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: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -269.525865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.525865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.617221 (E_RNA) where: Base-Base interactions energy: -173.449 where: short stacking energy: -91.989 Base-Backbone interact. energy: -0.529 local terms energy: -95.639615 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -266.087631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.087631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.121641 (E_RNA) where: Base-Base interactions energy: -182.023 where: short stacking energy: -91.764 Base-Backbone interact. energy: -0.047 local terms energy: -84.051923 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -257.840508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.840508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.356209 (E_RNA) where: Base-Base interactions energy: -162.521 where: short stacking energy: -82.122 Base-Backbone interact. energy: -0.971 local terms energy: -95.864132 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -26.065 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: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -245.802611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.802611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.111767 (E_RNA) where: Base-Base interactions energy: -166.239 where: short stacking energy: -82.747 Base-Backbone interact. energy: -0.079 local terms energy: -80.793838 where: bonds (distance) C4'-P energy: -8.895 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -328.259412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.259412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.339458 (E_RNA) where: Base-Base interactions energy: -222.447 where: short stacking energy: -122.165 Base-Backbone interact. energy: -0.723 local terms energy: -105.169887 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -29.242 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: 417 Temperature: 0.950000 Total energy: -308.878463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.878463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.996280 (E_RNA) where: Base-Base interactions energy: -198.510 where: short stacking energy: -112.346 Base-Backbone interact. energy: -0.474 local terms energy: -110.012531 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -28.144 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: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -307.616472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.616472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.883687 (E_RNA) where: Base-Base interactions energy: -199.139 where: short stacking energy: -119.214 Base-Backbone interact. energy: -0.362 local terms energy: -108.383044 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -295.312486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.312486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.429178 (E_RNA) where: Base-Base interactions energy: -195.427 where: short stacking energy: -102.575 Base-Backbone interact. energy: -1.600 local terms energy: -98.402728 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -27.118 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: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -285.570383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.570383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.948837 (E_RNA) where: Base-Base interactions energy: -187.045 where: short stacking energy: -100.902 Base-Backbone interact. energy: -0.447 local terms energy: -98.456158 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -277.679399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.679399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.935888 (E_RNA) where: Base-Base interactions energy: -187.142 where: short stacking energy: -103.374 Base-Backbone interact. energy: -0.429 local terms energy: -90.364902 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -12.298 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -22.330 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: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -265.800599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.800599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.004788 (E_RNA) where: Base-Base interactions energy: -174.859 where: short stacking energy: -95.160 Base-Backbone interact. energy: -0.791 local terms energy: -90.355078 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -23.377 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: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -279.430212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.430212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.021762 (E_RNA) where: Base-Base interactions energy: -168.161 where: short stacking energy: -96.062 Base-Backbone interact. energy: -0.621 local terms energy: -111.239862 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -256.116115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.116115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.326108 (E_RNA) where: Base-Base interactions energy: -167.343 where: short stacking energy: -81.237 Base-Backbone interact. energy: -0.677 local terms energy: -88.305388 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -244.516635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.516635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.694383 (E_RNA) where: Base-Base interactions energy: -164.469 where: short stacking energy: -83.881 Base-Backbone interact. energy: 0.428 local terms energy: -80.653351 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -326.297485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.297485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.518204 (E_RNA) where: Base-Base interactions energy: -210.068 where: short stacking energy: -111.340 Base-Backbone interact. energy: -0.089 local terms energy: -116.361963 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -320.108295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.108295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.305575 (E_RNA) where: Base-Base interactions energy: -206.028 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.052 local terms energy: -114.225453 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -33.691 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -301.053289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.053289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.352006 (E_RNA) where: Base-Base interactions energy: -195.541 where: short stacking energy: -106.935 Base-Backbone interact. energy: -0.000 local terms energy: -105.810232 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -300.546827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.546827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.208947 (E_RNA) where: Base-Base interactions energy: -194.611 where: short stacking energy: -109.919 Base-Backbone interact. energy: -0.064 local terms energy: -107.533852 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -286.734322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.734322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.203302 (E_RNA) where: Base-Base interactions energy: -192.041 where: short stacking energy: -106.148 Base-Backbone interact. energy: -1.274 local terms energy: -93.888911 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -7.716 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -27.950 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: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -292.278775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.278775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.559731 (E_RNA) where: Base-Base interactions energy: -191.474 where: short stacking energy: -111.142 Base-Backbone interact. energy: 0.691 local terms energy: -101.777530 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -30.617 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: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -278.466374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.466374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.516297 (E_RNA) where: Base-Base interactions energy: -172.408 where: short stacking energy: -96.558 Base-Backbone interact. energy: -0.391 local terms energy: -105.717655 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -281.086521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.086521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.147560 (E_RNA) where: Base-Base interactions energy: -185.552 where: short stacking energy: -96.482 Base-Backbone interact. energy: -1.683 local terms energy: -93.912290 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -239.383898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.383898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.430916 (E_RNA) where: Base-Base interactions energy: -157.502 where: short stacking energy: -73.164 Base-Backbone interact. energy: -0.081 local terms energy: -83.848414 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -248.112100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.112100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.164134 (E_RNA) where: Base-Base interactions energy: -157.815 where: short stacking energy: -72.925 Base-Backbone interact. energy: -0.040 local terms energy: -90.309504 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -20.532 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -327.070758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.070758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.300097 (E_RNA) where: Base-Base interactions energy: -216.106 where: short stacking energy: -124.714 Base-Backbone interact. energy: -0.090 local terms energy: -111.103885 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -29.041 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: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -313.775880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.775880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.095471 (E_RNA) where: Base-Base interactions energy: -201.580 where: short stacking energy: -110.270 Base-Backbone interact. energy: -0.649 local terms energy: -111.867024 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -310.623656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.623656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.787937 (E_RNA) where: Base-Base interactions energy: -201.129 where: short stacking energy: -115.341 Base-Backbone interact. energy: -1.226 local terms energy: -108.432222 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -30.699 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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -294.207587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.207587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.144192 (E_RNA) where: Base-Base interactions energy: -191.003 where: short stacking energy: -97.975 Base-Backbone interact. energy: -0.397 local terms energy: -103.744767 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -303.258136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.258136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.509477 (E_RNA) where: Base-Base interactions energy: -189.904 where: short stacking energy: -111.822 Base-Backbone interact. energy: -1.558 local terms energy: -112.047117 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -28.772 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -289.745293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.745293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.867999 (E_RNA) where: Base-Base interactions energy: -184.526 where: short stacking energy: -99.401 Base-Backbone interact. energy: -0.014 local terms energy: -105.327984 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -23.038 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: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -273.309177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.309177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.490310 (E_RNA) where: Base-Base interactions energy: -178.859 where: short stacking energy: -98.509 Base-Backbone interact. energy: -0.003 local terms energy: -94.627875 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -262.030084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.030084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.361511 (E_RNA) where: Base-Base interactions energy: -170.970 where: short stacking energy: -94.579 Base-Backbone interact. energy: -1.246 local terms energy: -90.146045 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -250.800767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.800767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.012732 (E_RNA) where: Base-Base interactions energy: -164.194 where: short stacking energy: -95.853 Base-Backbone interact. energy: -0.006 local terms energy: -88.812847 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -260.321641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.321641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.450157 (E_RNA) where: Base-Base interactions energy: -181.564 where: short stacking energy: -94.752 Base-Backbone interact. energy: -0.173 local terms energy: -78.712932 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -4.613 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -329.378391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.378391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.613040 (E_RNA) where: Base-Base interactions energy: -218.215 where: short stacking energy: -120.655 Base-Backbone interact. energy: -0.259 local terms energy: -111.138942 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -26.928 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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -313.379269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.379269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.543259 (E_RNA) where: Base-Base interactions energy: -203.902 where: short stacking energy: -113.899 Base-Backbone interact. energy: -0.895 local terms energy: -108.746390 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -29.630 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: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -305.349018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.349018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.060680 (E_RNA) where: Base-Base interactions energy: -196.730 where: short stacking energy: -109.298 Base-Backbone interact. energy: -0.064 local terms energy: -110.266770 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -305.382605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.382605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.492699 (E_RNA) where: Base-Base interactions energy: -198.054 where: short stacking energy: -111.348 Base-Backbone interact. energy: -0.226 local terms energy: -107.212254 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -30.457 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: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -281.600221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.600221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.719789 (E_RNA) where: Base-Base interactions energy: -191.752 where: short stacking energy: -97.281 Base-Backbone interact. energy: -1.649 local terms energy: -88.318544 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -291.310513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.310513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.320163 (E_RNA) where: Base-Base interactions energy: -191.056 where: short stacking energy: -105.940 Base-Backbone interact. energy: -0.719 local terms energy: -99.544892 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -267.787689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.787689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.677667 (E_RNA) where: Base-Base interactions energy: -176.035 where: short stacking energy: -105.169 Base-Backbone interact. energy: -0.268 local terms energy: -92.374688 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -20.287 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: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -255.253940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.253940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.274645 (E_RNA) where: Base-Base interactions energy: -169.354 where: short stacking energy: -76.873 Base-Backbone interact. energy: -0.691 local terms energy: -85.230104 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -12.575 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -257.342432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.342432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.792268 (E_RNA) where: Base-Base interactions energy: -176.186 where: short stacking energy: -87.602 Base-Backbone interact. energy: -0.471 local terms energy: -81.134664 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -24.815 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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -245.078276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.078276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.346869 (E_RNA) where: Base-Base interactions energy: -159.551 where: short stacking energy: -85.870 Base-Backbone interact. energy: -0.176 local terms energy: -87.620302 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -20.489 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: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -325.720006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.720006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.837465 (E_RNA) where: Base-Base interactions energy: -211.378 where: short stacking energy: -122.504 Base-Backbone interact. energy: -0.007 local terms energy: -114.453279 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -304.854738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.854738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.503994 (E_RNA) where: Base-Base interactions energy: -201.285 where: short stacking energy: -111.443 Base-Backbone interact. energy: -0.058 local terms energy: -106.160613 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -305.854591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.854591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.871929 (E_RNA) where: Base-Base interactions energy: -198.892 where: short stacking energy: -114.203 Base-Backbone interact. energy: -0.094 local terms energy: -106.885698 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -311.390547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.390547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.419216 (E_RNA) where: Base-Base interactions energy: -198.659 where: short stacking energy: -115.250 Base-Backbone interact. energy: -0.312 local terms energy: -112.447853 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -288.555962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.555962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.935144 (E_RNA) where: Base-Base interactions energy: -186.566 where: short stacking energy: -106.504 Base-Backbone interact. energy: -0.373 local terms energy: -101.995658 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -27.308 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: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -280.793662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.793662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.870020 (E_RNA) where: Base-Base interactions energy: -187.355 where: short stacking energy: -101.451 Base-Backbone interact. energy: -0.180 local terms energy: -93.335134 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -283.335408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.335408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.519364 (E_RNA) where: Base-Base interactions energy: -182.119 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.851 local terms energy: -100.549902 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -261.083928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.083928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.216720 (E_RNA) where: Base-Base interactions energy: -172.083 where: short stacking energy: -88.524 Base-Backbone interact. energy: -0.886 local terms energy: -88.246973 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -19.339 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: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -246.412769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.412769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.079993 (E_RNA) where: Base-Base interactions energy: -154.960 where: short stacking energy: -75.666 Base-Backbone interact. energy: -0.117 local terms energy: -92.003355 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -24.791 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: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -249.979615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.979615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.979735 (E_RNA) where: Base-Base interactions energy: -164.562 where: short stacking energy: -85.257 Base-Backbone interact. energy: 1.692 local terms energy: -89.110442 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -320.406233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.406233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.539700 (E_RNA) where: Base-Base interactions energy: -210.008 where: short stacking energy: -123.189 Base-Backbone interact. energy: -0.001 local terms energy: -110.530519 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -30.224 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: 422 Temperature: 0.950000 Total energy: -301.587607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.587607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.920054 (E_RNA) where: Base-Base interactions energy: -196.147 where: short stacking energy: -110.934 Base-Backbone interact. energy: -0.175 local terms energy: -108.597788 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -302.588371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.588371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.609828 (E_RNA) where: Base-Base interactions energy: -190.554 where: short stacking energy: -104.105 Base-Backbone interact. energy: -0.064 local terms energy: -111.991827 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -27.546 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: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -304.001301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.001301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.016462 (E_RNA) where: Base-Base interactions energy: -199.114 where: short stacking energy: -117.679 Base-Backbone interact. energy: -1.071 local terms energy: -103.831786 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -287.639052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.639052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.718966 (E_RNA) where: Base-Base interactions energy: -184.769 where: short stacking energy: -97.723 Base-Backbone interact. energy: -0.011 local terms energy: -102.939117 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -269.965221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.965221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.033653 (E_RNA) where: Base-Base interactions energy: -170.380 where: short stacking energy: -90.619 Base-Backbone interact. energy: -0.285 local terms energy: -99.368611 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -274.055720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.055720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.285531 (E_RNA) where: Base-Base interactions energy: -174.383 where: short stacking energy: -93.790 Base-Backbone interact. energy: -1.620 local terms energy: -98.282657 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -263.875847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.875847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.063820 (E_RNA) where: Base-Base interactions energy: -166.617 where: short stacking energy: -86.361 Base-Backbone interact. energy: -0.030 local terms energy: -97.416848 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -266.847317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.847317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.212314 (E_RNA) where: Base-Base interactions energy: -173.764 where: short stacking energy: -95.736 Base-Backbone interact. energy: -1.099 local terms energy: -92.349575 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -25.355 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: 422 Temperature: 1.350000 Total energy: -245.715710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.715710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.473479 (E_RNA) where: Base-Base interactions energy: -163.524 where: short stacking energy: -81.373 Base-Backbone interact. energy: -0.152 local terms energy: -84.796696 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -319.965559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.965559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.123653 (E_RNA) where: Base-Base interactions energy: -204.054 where: short stacking energy: -114.191 Base-Backbone interact. energy: -0.643 local terms energy: -115.426269 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -29.572 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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -311.983996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.983996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.311597 (E_RNA) where: Base-Base interactions energy: -204.379 where: short stacking energy: -108.360 Base-Backbone interact. energy: -0.922 local terms energy: -111.010684 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 4.328 (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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -302.885157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.885157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.006771 (E_RNA) where: Base-Base interactions energy: -196.031 where: short stacking energy: -114.431 Base-Backbone interact. energy: -0.646 local terms energy: -106.329440 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -25.954 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: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -282.077966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.077966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.395012 (E_RNA) where: Base-Base interactions energy: -188.064 where: short stacking energy: -98.472 Base-Backbone interact. energy: -0.881 local terms energy: -93.449864 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -298.609034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.609034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.157416 (E_RNA) where: Base-Base interactions energy: -196.376 where: short stacking energy: -116.016 Base-Backbone interact. energy: -0.622 local terms energy: -102.159146 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -285.641235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.641235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.797046 (E_RNA) where: Base-Base interactions energy: -186.631 where: short stacking energy: -102.176 Base-Backbone interact. energy: -1.214 local terms energy: -97.952675 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -28.191 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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -260.145986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.145986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.484619 (E_RNA) where: Base-Base interactions energy: -159.930 where: short stacking energy: -88.369 Base-Backbone interact. energy: -0.079 local terms energy: -100.475233 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -287.876152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.876152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.035606 (E_RNA) where: Base-Base interactions energy: -183.733 where: short stacking energy: -100.610 Base-Backbone interact. energy: -0.276 local terms energy: -104.027312 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -26.006 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: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -241.111889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.111889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.051375 (E_RNA) where: Base-Base interactions energy: -155.723 where: short stacking energy: -76.511 Base-Backbone interact. energy: -0.279 local terms energy: -86.049400 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -19.846 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: 423 Temperature: 1.350000 Total energy: -255.205596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.205596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.407698 (E_RNA) where: Base-Base interactions energy: -170.755 where: short stacking energy: -88.976 Base-Backbone interact. energy: 0.922 local terms energy: -85.574610 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -24.492 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: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -316.827681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.827681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.137688 (E_RNA) where: Base-Base interactions energy: -201.464 where: short stacking energy: -111.204 Base-Backbone interact. energy: -0.590 local terms energy: -119.084095 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -318.116123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.116123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.169427 (E_RNA) where: Base-Base interactions energy: -204.411 where: short stacking energy: -116.393 Base-Backbone interact. energy: -0.096 local terms energy: -113.661680 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -299.537186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.537186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.624626 (E_RNA) where: Base-Base interactions energy: -195.386 where: short stacking energy: -110.537 Base-Backbone interact. energy: -0.885 local terms energy: -103.353696 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -300.160115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.160115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.289459 (E_RNA) where: Base-Base interactions energy: -196.363 where: short stacking energy: -111.233 Base-Backbone interact. energy: -1.089 local terms energy: -102.837862 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -278.879416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.879416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.034856 (E_RNA) where: Base-Base interactions energy: -183.873 where: short stacking energy: -93.634 Base-Backbone interact. energy: 0.450 local terms energy: -95.612032 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -20.691 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: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -285.121332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.121332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.530040 (E_RNA) where: Base-Base interactions energy: -180.877 where: short stacking energy: -110.776 Base-Backbone interact. energy: -0.004 local terms energy: -104.649266 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -262.810100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.810100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.071124 (E_RNA) where: Base-Base interactions energy: -183.874 where: short stacking energy: -92.838 Base-Backbone interact. energy: -0.488 local terms energy: -81.708934 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -263.865729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.865729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.040841 (E_RNA) where: Base-Base interactions energy: -175.498 where: short stacking energy: -92.643 Base-Backbone interact. energy: -0.256 local terms energy: -88.286608 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -256.666357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.666357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.172631 (E_RNA) where: Base-Base interactions energy: -157.596 where: short stacking energy: -81.141 Base-Backbone interact. energy: -0.226 local terms energy: -99.350294 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -179.259493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.259493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.806267 (E_RNA) where: Base-Base interactions energy: -107.645 where: short stacking energy: -58.068 Base-Backbone interact. energy: -0.143 local terms energy: -77.018360 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -12.005 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -322.512880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.512880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.745209 (E_RNA) where: Base-Base interactions energy: -211.718 where: short stacking energy: -121.454 Base-Backbone interact. energy: -0.004 local terms energy: -111.023740 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -33.014 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: 425 Temperature: 0.950000 Total energy: -311.358952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.358952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.452690 (E_RNA) where: Base-Base interactions energy: -196.895 where: short stacking energy: -108.463 Base-Backbone interact. energy: -0.166 local terms energy: -114.391706 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -29.905 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -310.603535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.603535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.920227 (E_RNA) where: Base-Base interactions energy: -203.058 where: short stacking energy: -117.480 Base-Backbone interact. energy: -0.004 local terms energy: -107.858002 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -27.337 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: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -300.980245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.980245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.007959 (E_RNA) where: Base-Base interactions energy: -200.647 where: short stacking energy: -113.249 Base-Backbone interact. energy: -0.005 local terms energy: -100.356160 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -286.574028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.574028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.895620 (E_RNA) where: Base-Base interactions energy: -192.010 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.632 local terms energy: -94.253350 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -276.892070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.892070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.133355 (E_RNA) where: Base-Base interactions energy: -179.676 where: short stacking energy: -95.594 Base-Backbone interact. energy: -0.716 local terms energy: -96.741060 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -21.345 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: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -262.145899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.145899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.360706 (E_RNA) where: Base-Base interactions energy: -178.537 where: short stacking energy: -106.297 Base-Backbone interact. energy: -0.302 local terms energy: -86.522032 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 3.215 (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: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -257.721322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.721322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.917958 (E_RNA) where: Base-Base interactions energy: -163.315 where: short stacking energy: -92.812 Base-Backbone interact. energy: -0.196 local terms energy: -94.407304 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -25.495 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: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -257.047254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.047254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.202146 (E_RNA) where: Base-Base interactions energy: -169.047 where: short stacking energy: -85.208 Base-Backbone interact. energy: -0.213 local terms energy: -87.941290 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -189.143711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.143711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.857425 (E_RNA) where: Base-Base interactions energy: -112.330 where: short stacking energy: -67.998 Base-Backbone interact. energy: -0.504 local terms energy: -84.022884 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 7.714 (S_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: 426 Temperature: 0.900000 Total energy: -324.408087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.408087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.586260 (E_RNA) where: Base-Base interactions energy: -218.124 where: short stacking energy: -122.819 Base-Backbone interact. energy: -0.503 local terms energy: -105.958507 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -307.745930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.745930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.911402 (E_RNA) where: Base-Base interactions energy: -197.490 where: short stacking energy: -111.948 Base-Backbone interact. energy: 0.867 local terms energy: -111.288497 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -313.248043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.248043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.340630 (E_RNA) where: Base-Base interactions energy: -206.415 where: short stacking energy: -119.199 Base-Backbone interact. energy: -1.217 local terms energy: -105.708769 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -10.117 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -296.133479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.133479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.389853 (E_RNA) where: Base-Base interactions energy: -191.481 where: short stacking energy: -108.376 Base-Backbone interact. energy: -0.109 local terms energy: -104.800028 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -299.461543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.461543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.818077 (E_RNA) where: Base-Base interactions energy: -189.976 where: short stacking energy: -104.313 Base-Backbone interact. energy: -0.050 local terms energy: -109.791856 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -278.818829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.818829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.094843 (E_RNA) where: Base-Base interactions energy: -184.405 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.478 local terms energy: -94.212056 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -262.633281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.633281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.816935 (E_RNA) where: Base-Base interactions energy: -168.592 where: short stacking energy: -89.511 Base-Backbone interact. energy: -1.218 local terms energy: -93.007594 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -266.764228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.764228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.280090 (E_RNA) where: Base-Base interactions energy: -167.931 where: short stacking energy: -99.852 Base-Backbone interact. energy: -0.343 local terms energy: -102.005580 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -251.426528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.426528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.573885 (E_RNA) where: Base-Base interactions energy: -167.875 where: short stacking energy: -87.909 Base-Backbone interact. energy: 0.301 local terms energy: -83.999631 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -209.605904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.605904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.260171 (E_RNA) where: Base-Base interactions energy: -138.451 where: short stacking energy: -82.811 Base-Backbone interact. energy: -0.999 local terms energy: -76.810972 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 6.654 (S_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: 427 Temperature: 0.900000 Total energy: -310.681050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.681050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.686541 (E_RNA) where: Base-Base interactions energy: -207.043 where: short stacking energy: -115.987 Base-Backbone interact. energy: -0.486 local terms energy: -103.157125 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -26.340 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: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -304.038360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.038360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.237933 (E_RNA) where: Base-Base interactions energy: -196.691 where: short stacking energy: -113.129 Base-Backbone interact. energy: -1.365 local terms energy: -106.181925 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -29.239 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: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -301.742689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.742689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.094410 (E_RNA) where: Base-Base interactions energy: -195.401 where: short stacking energy: -110.122 Base-Backbone interact. energy: -1.555 local terms energy: -105.138534 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -296.266815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.266815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.688339 (E_RNA) where: Base-Base interactions energy: -191.268 where: short stacking energy: -106.603 Base-Backbone interact. energy: -0.824 local terms energy: -104.596266 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -28.706 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: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -269.808873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.808873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.103523 (E_RNA) where: Base-Base interactions energy: -183.400 where: short stacking energy: -98.359 Base-Backbone interact. energy: -2.055 local terms energy: -84.648318 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -22.663 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -283.858006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.858006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.179529 (E_RNA) where: Base-Base interactions energy: -187.540 where: short stacking energy: -103.071 Base-Backbone interact. energy: -0.471 local terms energy: -96.168901 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -27.021 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: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -273.323697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.323697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.653810 (E_RNA) where: Base-Base interactions energy: -172.029 where: short stacking energy: -86.671 Base-Backbone interact. energy: -0.646 local terms energy: -100.979376 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -26.441 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: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -268.695480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.695480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.340121 (E_RNA) where: Base-Base interactions energy: -169.945 where: short stacking energy: -103.674 Base-Backbone interact. energy: -0.717 local terms energy: -98.677822 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -268.717168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.717168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.943241 (E_RNA) where: Base-Base interactions energy: -180.817 where: short stacking energy: -107.307 Base-Backbone interact. energy: -0.178 local terms energy: -91.948493 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 4.226 (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: 427 Temperature: 1.350000 Total energy: -258.521702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.521702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.623950 (E_RNA) where: Base-Base interactions energy: -183.390 where: short stacking energy: -93.324 Base-Backbone interact. energy: -0.848 local terms energy: -74.386343 where: bonds (distance) C4'-P energy: -6.863 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -320.616206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.616206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.661483 (E_RNA) where: Base-Base interactions energy: -203.466 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.606 local terms energy: -116.589166 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -313.137570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.137570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.283017 (E_RNA) where: Base-Base interactions energy: -211.335 where: short stacking energy: -109.720 Base-Backbone interact. energy: -0.827 local terms energy: -101.121566 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -28.595 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: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -325.391043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.391043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.669181 (E_RNA) where: Base-Base interactions energy: -219.003 where: short stacking energy: -119.246 Base-Backbone interact. energy: -0.395 local terms energy: -106.271002 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -308.418829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.418829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.504594 (E_RNA) where: Base-Base interactions energy: -201.678 where: short stacking energy: -118.275 Base-Backbone interact. energy: -0.960 local terms energy: -105.866648 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -298.666571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.666571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.017229 (E_RNA) where: Base-Base interactions energy: -186.329 where: short stacking energy: -92.968 Base-Backbone interact. energy: -1.283 local terms energy: -111.405667 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -27.262 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: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -275.136828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.136828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.547208 (E_RNA) where: Base-Base interactions energy: -182.653 where: short stacking energy: -93.924 Base-Backbone interact. energy: -0.416 local terms energy: -92.478664 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -266.619576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.619576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.416102 (E_RNA) where: Base-Base interactions energy: -165.492 where: short stacking energy: -80.659 Base-Backbone interact. energy: 0.248 local terms energy: -102.171732 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -257.286924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.286924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.327366 (E_RNA) where: Base-Base interactions energy: -173.950 where: short stacking energy: -94.546 Base-Backbone interact. energy: -0.756 local terms energy: -82.621305 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -259.227582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.227582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.274434 (E_RNA) where: Base-Base interactions energy: -176.628 where: short stacking energy: -87.538 Base-Backbone interact. energy: -1.274 local terms energy: -81.373175 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -247.925463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.925463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.103075 (E_RNA) where: Base-Base interactions energy: -163.064 where: short stacking energy: -87.570 Base-Backbone interact. energy: 3.331 local terms energy: -88.370629 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -325.896784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.896784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.122258 (E_RNA) where: Base-Base interactions energy: -213.575 where: short stacking energy: -122.600 Base-Backbone interact. energy: -0.622 local terms energy: -111.925008 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -32.330 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: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -325.826087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.826087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.986999 (E_RNA) where: Base-Base interactions energy: -211.363 where: short stacking energy: -110.694 Base-Backbone interact. energy: -2.592 local terms energy: -112.031913 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -306.112619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.112619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.993945 (E_RNA) where: Base-Base interactions energy: -200.521 where: short stacking energy: -104.948 Base-Backbone interact. energy: -1.865 local terms energy: -104.607932 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -283.201951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.201951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.553370 (E_RNA) where: Base-Base interactions energy: -187.379 where: short stacking energy: -110.183 Base-Backbone interact. energy: -1.567 local terms energy: -94.607117 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -291.062849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.062849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.090643 (E_RNA) where: Base-Base interactions energy: -194.394 where: short stacking energy: -100.766 Base-Backbone interact. energy: -1.012 local terms energy: -95.684634 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -279.817699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.817699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.948781 (E_RNA) where: Base-Base interactions energy: -183.526 where: short stacking energy: -99.192 Base-Backbone interact. energy: -0.064 local terms energy: -96.359306 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -283.244304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.244304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.767124 (E_RNA) where: Base-Base interactions energy: -179.098 where: short stacking energy: -86.018 Base-Backbone interact. energy: -0.566 local terms energy: -104.103508 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -28.927 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: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -264.208547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.208547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.603050 (E_RNA) where: Base-Base interactions energy: -175.879 where: short stacking energy: -100.868 Base-Backbone interact. energy: 2.888 local terms energy: -91.611852 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -250.851750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.851750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.013676 (E_RNA) where: Base-Base interactions energy: -160.441 where: short stacking energy: -88.015 Base-Backbone interact. energy: -0.316 local terms energy: -90.256667 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -254.404446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.404446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.429211 (E_RNA) where: Base-Base interactions energy: -163.924 where: short stacking energy: -87.220 Base-Backbone interact. energy: -0.863 local terms energy: -89.641703 where: bonds (distance) C4'-P energy: -9.837 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -328.910041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.910041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.081289 (E_RNA) where: Base-Base interactions energy: -214.368 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.101 local terms energy: -114.612982 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -32.715 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: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -319.685729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.685729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.136281 (E_RNA) where: Base-Base interactions energy: -210.446 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.602 local terms energy: -109.088055 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -314.158028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.158028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.528066 (E_RNA) where: Base-Base interactions energy: -202.898 where: short stacking energy: -105.513 Base-Backbone interact. energy: -1.086 local terms energy: -111.543991 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -305.753175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.753175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.837493 (E_RNA) where: Base-Base interactions energy: -191.954 where: short stacking energy: -99.060 Base-Backbone interact. energy: -2.017 local terms energy: -111.866616 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -28.872 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: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -291.454893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.454893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.454893 (E_RNA) where: Base-Base interactions energy: -193.343 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.377 local terms energy: -97.734059 where: bonds (distance) C4'-P energy: -8.812 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -270.373320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.373320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.582855 (E_RNA) where: Base-Base interactions energy: -182.922 where: short stacking energy: -105.800 Base-Backbone interact. energy: -0.100 local terms energy: -87.560736 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -280.280939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.280939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.484046 (E_RNA) where: Base-Base interactions energy: -185.895 where: short stacking energy: -96.498 Base-Backbone interact. energy: 0.333 local terms energy: -94.922173 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -21.981 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: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -260.173715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.173715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.491075 (E_RNA) where: Base-Base interactions energy: -168.653 where: short stacking energy: -88.074 Base-Backbone interact. energy: 1.373 local terms energy: -93.210759 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -20.522 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: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -258.467958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.467958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.619048 (E_RNA) where: Base-Base interactions energy: -167.501 where: short stacking energy: -85.426 Base-Backbone interact. energy: -0.995 local terms energy: -90.122482 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -248.300740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.300740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.309675 (E_RNA) where: Base-Base interactions energy: -171.003 where: short stacking energy: -92.181 Base-Backbone interact. energy: -0.229 local terms energy: -77.077353 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -323.733215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.733215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.967268 (E_RNA) where: Base-Base interactions energy: -208.088 where: short stacking energy: -116.237 Base-Backbone interact. energy: -0.736 local terms energy: -115.143400 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -303.450963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.450963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.777238 (E_RNA) where: Base-Base interactions energy: -194.486 where: short stacking energy: -111.857 Base-Backbone interact. energy: -1.090 local terms energy: -108.200513 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -326.434259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.434259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.595221 (E_RNA) where: Base-Base interactions energy: -216.276 where: short stacking energy: -121.121 Base-Backbone interact. energy: -1.804 local terms energy: -108.515489 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -298.708984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.708984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.867185 (E_RNA) where: Base-Base interactions energy: -192.327 where: short stacking energy: -110.501 Base-Backbone interact. energy: -0.703 local terms energy: -105.836855 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -306.562723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.562723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.586609 (E_RNA) where: Base-Base interactions energy: -203.330 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.005 local terms energy: -103.252113 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -30.529 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: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -299.133252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.133252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.392633 (E_RNA) where: Base-Base interactions energy: -192.367 where: short stacking energy: -106.846 Base-Backbone interact. energy: -0.898 local terms energy: -107.127018 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -271.720771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.720771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.108309 (E_RNA) where: Base-Base interactions energy: -181.549 where: short stacking energy: -105.974 Base-Backbone interact. energy: 0.446 local terms energy: -91.005266 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -27.334 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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -262.463372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.463372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.030532 (E_RNA) where: Base-Base interactions energy: -164.621 where: short stacking energy: -91.928 Base-Backbone interact. energy: -0.858 local terms energy: -97.550919 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -23.302 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: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -255.046155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.046155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.418571 (E_RNA) where: Base-Base interactions energy: -169.613 where: short stacking energy: -83.867 Base-Backbone interact. energy: 0.166 local terms energy: -85.971531 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -226.766952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.766952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.433793 (E_RNA) where: Base-Base interactions energy: -140.268 where: short stacking energy: -69.476 Base-Backbone interact. energy: -1.735 local terms energy: -85.430976 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -18.588 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: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -330.153688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.153688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.257565 (E_RNA) where: Base-Base interactions energy: -209.589 where: short stacking energy: -113.947 Base-Backbone interact. energy: -0.149 local terms energy: -120.520214 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -31.162 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: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -315.194164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.194164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.287453 (E_RNA) where: Base-Base interactions energy: -201.530 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.406 local terms energy: -113.351522 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -320.762433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.762433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.762433 (E_RNA) where: Base-Base interactions energy: -214.580 where: short stacking energy: -119.649 Base-Backbone interact. energy: -1.224 local terms energy: -104.959210 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -293.657651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.657651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.765720 (E_RNA) where: Base-Base interactions energy: -188.653 where: short stacking energy: -107.951 Base-Backbone interact. energy: -0.748 local terms energy: -104.365568 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -287.547038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.547038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.078180 (E_RNA) where: Base-Base interactions energy: -181.384 where: short stacking energy: -100.845 Base-Backbone interact. energy: -0.036 local terms energy: -106.657763 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -291.142167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.142167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.189828 (E_RNA) where: Base-Base interactions energy: -189.297 where: short stacking energy: -104.054 Base-Backbone interact. energy: -0.878 local terms energy: -101.014689 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -270.657727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.657727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.104704 (E_RNA) where: Base-Base interactions energy: -172.065 where: short stacking energy: -89.881 Base-Backbone interact. energy: -1.006 local terms energy: -98.034117 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -267.114575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.114575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.448178 (E_RNA) where: Base-Base interactions energy: -169.473 where: short stacking energy: -81.955 Base-Backbone interact. energy: -0.025 local terms energy: -97.949886 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -25.253 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: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -253.194860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.194860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.512470 (E_RNA) where: Base-Base interactions energy: -170.438 where: short stacking energy: -88.360 Base-Backbone interact. energy: 0.652 local terms energy: -83.727119 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -20.964 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: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -251.772024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.772024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.702670 (E_RNA) where: Base-Base interactions energy: -160.204 where: short stacking energy: -80.604 Base-Backbone interact. energy: 1.202 local terms energy: -93.700710 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -15.228 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -325.108780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.108780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.131980 (E_RNA) where: Base-Base interactions energy: -209.398 where: short stacking energy: -122.913 Base-Backbone interact. energy: -1.344 local terms energy: -114.389847 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -313.047515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.047515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.442058 (E_RNA) where: Base-Base interactions energy: -207.078 where: short stacking energy: -114.199 Base-Backbone interact. energy: -0.189 local terms energy: -106.174998 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -301.029784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.029784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.048793 (E_RNA) where: Base-Base interactions energy: -201.019 where: short stacking energy: -118.971 Base-Backbone interact. energy: -0.003 local terms energy: -100.027463 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -298.482285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.482285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.699949 (E_RNA) where: Base-Base interactions energy: -196.235 where: short stacking energy: -118.891 Base-Backbone interact. energy: -0.523 local terms energy: -101.941287 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -28.506 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: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -281.205745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.205745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.431507 (E_RNA) where: Base-Base interactions energy: -180.954 where: short stacking energy: -97.030 Base-Backbone interact. energy: -1.254 local terms energy: -99.223843 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -24.016 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: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -270.748129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.748129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.885591 (E_RNA) where: Base-Base interactions energy: -181.373 where: short stacking energy: -96.631 Base-Backbone interact. energy: 0.746 local terms energy: -91.258274 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -281.033466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.033466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.106530 (E_RNA) where: Base-Base interactions energy: -183.763 where: short stacking energy: -96.415 Base-Backbone interact. energy: -0.177 local terms energy: -97.166538 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -265.640848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.640848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.778971 (E_RNA) where: Base-Base interactions energy: -176.203 where: short stacking energy: -90.525 Base-Backbone interact. energy: -1.507 local terms energy: -88.068571 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -19.118 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: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -277.051533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.051533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.155687 (E_RNA) where: Base-Base interactions energy: -184.766 where: short stacking energy: -104.219 Base-Backbone interact. energy: -0.352 local terms energy: -92.037972 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -254.030883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.030883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.455673 (E_RNA) where: Base-Base interactions energy: -171.127 where: short stacking energy: -81.448 Base-Backbone interact. energy: -0.635 local terms energy: -82.693542 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -321.426259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.426259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.438191 (E_RNA) where: Base-Base interactions energy: -212.181 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.591 local terms energy: -108.665712 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -306.810954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.810954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.863155 (E_RNA) where: Base-Base interactions energy: -201.516 where: short stacking energy: -114.277 Base-Backbone interact. energy: -0.860 local terms energy: -104.486729 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -298.262323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.262323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.281161 (E_RNA) where: Base-Base interactions energy: -193.317 where: short stacking energy: -102.389 Base-Backbone interact. energy: -0.507 local terms energy: -104.457959 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -297.387584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.387584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.793285 (E_RNA) where: Base-Base interactions energy: -198.866 where: short stacking energy: -109.168 Base-Backbone interact. energy: -0.609 local terms energy: -98.318005 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -284.049276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.049276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.357420 (E_RNA) where: Base-Base interactions energy: -185.638 where: short stacking energy: -103.603 Base-Backbone interact. energy: -0.052 local terms energy: -98.667570 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -21.747 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: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -284.119899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.119899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.476543 (E_RNA) where: Base-Base interactions energy: -182.950 where: short stacking energy: -91.885 Base-Backbone interact. energy: -1.309 local terms energy: -100.217811 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -280.499294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.499294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.817816 (E_RNA) where: Base-Base interactions energy: -184.609 where: short stacking energy: -97.920 Base-Backbone interact. energy: -0.754 local terms energy: -95.454736 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -262.507885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.507885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.816933 (E_RNA) where: Base-Base interactions energy: -167.886 where: short stacking energy: -94.875 Base-Backbone interact. energy: -2.585 local terms energy: -92.346022 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -248.863978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.863978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.854483 (E_RNA) where: Base-Base interactions energy: -166.544 where: short stacking energy: -84.572 Base-Backbone interact. energy: -0.107 local terms energy: -83.203665 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -252.925999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.925999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.080432 (E_RNA) where: Base-Base interactions energy: -168.749 where: short stacking energy: -84.630 Base-Backbone interact. energy: -0.237 local terms energy: -84.094887 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -320.025390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.025390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.025390 (E_RNA) where: Base-Base interactions energy: -203.528 where: short stacking energy: -111.350 Base-Backbone interact. energy: -0.657 local terms energy: -115.839952 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -310.393394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.393394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.472935 (E_RNA) where: Base-Base interactions energy: -199.508 where: short stacking energy: -115.610 Base-Backbone interact. energy: -1.659 local terms energy: -109.305572 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -29.492 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: 435 Temperature: 1.000000 Total energy: -319.849903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.849903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.217168 (E_RNA) where: Base-Base interactions energy: -212.039 where: short stacking energy: -120.059 Base-Backbone interact. energy: -0.879 local terms energy: -107.299435 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -292.613838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.613838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.653264 (E_RNA) where: Base-Base interactions energy: -191.285 where: short stacking energy: -102.396 Base-Backbone interact. energy: -0.145 local terms energy: -101.222969 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -286.019181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.019181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.357729 (E_RNA) where: Base-Base interactions energy: -190.535 where: short stacking energy: -104.097 Base-Backbone interact. energy: -0.936 local terms energy: -94.886502 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -277.785923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.785923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.020453 (E_RNA) where: Base-Base interactions energy: -181.879 where: short stacking energy: -92.747 Base-Backbone interact. energy: -0.153 local terms energy: -95.987827 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -23.214 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: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -273.344423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.344423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.487068 (E_RNA) where: Base-Base interactions energy: -173.182 where: short stacking energy: -84.013 Base-Backbone interact. energy: -0.417 local terms energy: -99.888237 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -253.556222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.556222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.529043 (E_RNA) where: Base-Base interactions energy: -160.248 where: short stacking energy: -88.752 Base-Backbone interact. energy: 0.787 local terms energy: -95.067557 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -265.053263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.053263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.257153 (E_RNA) where: Base-Base interactions energy: -179.396 where: short stacking energy: -98.424 Base-Backbone interact. energy: -0.213 local terms energy: -85.648029 where: bonds (distance) C4'-P energy: -10.238 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -250.497074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.497074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.011041 (E_RNA) where: Base-Base interactions energy: -162.080 where: short stacking energy: -83.012 Base-Backbone interact. energy: -0.099 local terms energy: -88.831644 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -19.676 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: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -322.031182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.031182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.137311 (E_RNA) where: Base-Base interactions energy: -209.828 where: short stacking energy: -122.579 Base-Backbone interact. energy: 2.300 local terms energy: -114.609248 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -310.183011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.183011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.282163 (E_RNA) where: Base-Base interactions energy: -200.487 where: short stacking energy: -114.667 Base-Backbone interact. energy: -0.218 local terms energy: -109.576875 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -33.208 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: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -306.889105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.889105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.293506 (E_RNA) where: Base-Base interactions energy: -199.493 where: short stacking energy: -120.546 Base-Backbone interact. energy: -0.244 local terms energy: -107.556198 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -297.737789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.737789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.875102 (E_RNA) where: Base-Base interactions energy: -195.664 where: short stacking energy: -111.766 Base-Backbone interact. energy: -1.216 local terms energy: -100.994549 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -285.990096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.990096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.142003 (E_RNA) where: Base-Base interactions energy: -187.869 where: short stacking energy: -110.084 Base-Backbone interact. energy: -0.074 local terms energy: -98.198702 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -23.967 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: 436 Temperature: 1.150000 Total energy: -290.977261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.977261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.249694 (E_RNA) where: Base-Base interactions energy: -185.830 where: short stacking energy: -104.082 Base-Backbone interact. energy: -0.009 local terms energy: -105.410844 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -25.187 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: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -281.360482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.360482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.466281 (E_RNA) where: Base-Base interactions energy: -185.367 where: short stacking energy: -106.936 Base-Backbone interact. energy: -0.363 local terms energy: -96.736069 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -280.505185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.505185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.716872 (E_RNA) where: Base-Base interactions energy: -183.857 where: short stacking energy: -104.219 Base-Backbone interact. energy: -0.007 local terms energy: -96.852984 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -281.276875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.276875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.463271 (E_RNA) where: Base-Base interactions energy: -187.285 where: short stacking energy: -99.622 Base-Backbone interact. energy: -0.809 local terms energy: -93.368798 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -30.364 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: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -263.228360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.228360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.537495 (E_RNA) where: Base-Base interactions energy: -184.548 where: short stacking energy: -94.579 Base-Backbone interact. energy: -0.444 local terms energy: -78.545744 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -8.737 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -313.031916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.031916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.037100 (E_RNA) where: Base-Base interactions energy: -209.912 where: short stacking energy: -107.751 Base-Backbone interact. energy: -0.245 local terms energy: -102.879881 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -28.380 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: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -308.589398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.589398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.673294 (E_RNA) where: Base-Base interactions energy: -198.273 where: short stacking energy: -114.153 Base-Backbone interact. energy: -1.865 local terms energy: -108.535270 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -26.698 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: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -304.700878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.700878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.930092 (E_RNA) where: Base-Base interactions energy: -199.810 where: short stacking energy: -120.960 Base-Backbone interact. energy: -0.065 local terms energy: -105.054624 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -28.022 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: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -301.608203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.608203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.923125 (E_RNA) where: Base-Base interactions energy: -200.921 where: short stacking energy: -111.649 Base-Backbone interact. energy: -0.664 local terms energy: -100.338157 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -30.498 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: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -292.950603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.950603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.130096 (E_RNA) where: Base-Base interactions energy: -191.775 where: short stacking energy: -100.151 Base-Backbone interact. energy: -0.612 local terms energy: -100.742858 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -279.048392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.048392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.362946 (E_RNA) where: Base-Base interactions energy: -186.556 where: short stacking energy: -108.447 Base-Backbone interact. energy: -0.176 local terms energy: -92.631805 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -21.144 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: 437 Temperature: 1.200000 Total energy: -267.006020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.006020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.217200 (E_RNA) where: Base-Base interactions energy: -175.326 where: short stacking energy: -96.324 Base-Backbone interact. energy: -0.470 local terms energy: -91.420968 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -24.330 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: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -267.708673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.708673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.827546 (E_RNA) where: Base-Base interactions energy: -171.817 where: short stacking energy: -93.936 Base-Backbone interact. energy: -2.541 local terms energy: -93.469510 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -26.533 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: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -257.897182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.897182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.547131 (E_RNA) where: Base-Base interactions energy: -164.310 where: short stacking energy: -89.671 Base-Backbone interact. energy: -0.978 local terms energy: -93.258793 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -243.938896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.938896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.988410 (E_RNA) where: Base-Base interactions energy: -162.624 where: short stacking energy: -79.384 Base-Backbone interact. energy: -0.529 local terms energy: -80.834967 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -308.528740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.528740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.605065 (E_RNA) where: Base-Base interactions energy: -206.797 where: short stacking energy: -107.834 Base-Backbone interact. energy: -0.085 local terms energy: -101.722636 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -312.294938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.294938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.436521 (E_RNA) where: Base-Base interactions energy: -207.792 where: short stacking energy: -123.841 Base-Backbone interact. energy: -0.526 local terms energy: -104.118423 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -28.477 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: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -309.240957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.240957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.387874 (E_RNA) where: Base-Base interactions energy: -209.400 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.256 local terms energy: -99.731678 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -28.670 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: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -290.319433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.319433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.379843 (E_RNA) where: Base-Base interactions energy: -187.429 where: short stacking energy: -98.512 Base-Backbone interact. energy: -0.116 local terms energy: -102.835311 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -26.316 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: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -277.307775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.307775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.390931 (E_RNA) where: Base-Base interactions energy: -182.893 where: short stacking energy: -96.340 Base-Backbone interact. energy: -0.321 local terms energy: -94.177091 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -23.819 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: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -294.775116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.775116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.189857 (E_RNA) where: Base-Base interactions energy: -188.134 where: short stacking energy: -103.050 Base-Backbone interact. energy: -0.101 local terms energy: -106.954496 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -32.367 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: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -273.516179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.516179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.763750 (E_RNA) where: Base-Base interactions energy: -182.214 where: short stacking energy: -95.043 Base-Backbone interact. energy: -0.598 local terms energy: -90.950903 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -277.976643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.976643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.049737 (E_RNA) where: Base-Base interactions energy: -188.404 where: short stacking energy: -105.455 Base-Backbone interact. energy: -1.317 local terms energy: -88.329034 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -252.116710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.116710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.222298 (E_RNA) where: Base-Base interactions energy: -169.406 where: short stacking energy: -101.866 Base-Backbone interact. energy: -0.381 local terms energy: -83.434404 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -238.730727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.730727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.885530 (E_RNA) where: Base-Base interactions energy: -166.556 where: short stacking energy: -86.345 Base-Backbone interact. energy: -0.352 local terms energy: -71.978081 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -321.702188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.702188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.881545 (E_RNA) where: Base-Base interactions energy: -206.050 where: short stacking energy: -121.096 Base-Backbone interact. energy: -1.178 local terms energy: -114.652814 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -32.378 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: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -306.655034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.655034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.991761 (E_RNA) where: Base-Base interactions energy: -197.463 where: short stacking energy: -112.533 Base-Backbone interact. energy: -0.202 local terms energy: -109.326347 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -302.711478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.711478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.793721 (E_RNA) where: Base-Base interactions energy: -193.451 where: short stacking energy: -113.930 Base-Backbone interact. energy: 1.102 local terms energy: -110.444863 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -310.314857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.314857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.465057 (E_RNA) where: Base-Base interactions energy: -201.952 where: short stacking energy: -116.480 Base-Backbone interact. energy: -0.001 local terms energy: -108.512111 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -34.110 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: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -315.777293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.777293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.805258 (E_RNA) where: Base-Base interactions energy: -205.845 where: short stacking energy: -116.731 Base-Backbone interact. energy: -1.078 local terms energy: -108.882734 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -285.543611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.543611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.666626 (E_RNA) where: Base-Base interactions energy: -178.938 where: short stacking energy: -98.795 Base-Backbone interact. energy: -1.182 local terms energy: -105.546864 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -28.719 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: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -258.024207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.024207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.318129 (E_RNA) where: Base-Base interactions energy: -171.996 where: short stacking energy: -90.510 Base-Backbone interact. energy: -1.286 local terms energy: -85.036261 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -270.159264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.159264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.359229 (E_RNA) where: Base-Base interactions energy: -184.078 where: short stacking energy: -97.814 Base-Backbone interact. energy: -0.604 local terms energy: -85.677350 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -23.618 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -275.408454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.408454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.872090 (E_RNA) where: Base-Base interactions energy: -175.739 where: short stacking energy: -103.770 Base-Backbone interact. energy: -1.424 local terms energy: -98.708757 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -30.049 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: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -250.348367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.348367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.487652 (E_RNA) where: Base-Base interactions energy: -161.115 where: short stacking energy: -82.951 Base-Backbone interact. energy: -2.579 local terms energy: -86.793289 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -326.496695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.496695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.572553 (E_RNA) where: Base-Base interactions energy: -211.345 where: short stacking energy: -121.562 Base-Backbone interact. energy: -0.224 local terms energy: -115.003329 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -31.607 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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -309.442195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.442195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.932711 (E_RNA) where: Base-Base interactions energy: -197.668 where: short stacking energy: -112.199 Base-Backbone interact. energy: -0.283 local terms energy: -111.981666 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -309.446746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.446746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.502494 (E_RNA) where: Base-Base interactions energy: -206.236 where: short stacking energy: -100.149 Base-Backbone interact. energy: -0.453 local terms energy: -102.813236 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -303.833721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.833721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.848945 (E_RNA) where: Base-Base interactions energy: -201.051 where: short stacking energy: -120.783 Base-Backbone interact. energy: -0.748 local terms energy: -102.049950 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -294.677806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.677806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.024413 (E_RNA) where: Base-Base interactions energy: -195.117 where: short stacking energy: -114.496 Base-Backbone interact. energy: -0.287 local terms energy: -99.621344 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -25.031 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -284.724471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.724471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.706653 (E_RNA) where: Base-Base interactions energy: -181.173 where: short stacking energy: -101.588 Base-Backbone interact. energy: -1.088 local terms energy: -103.444969 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -273.496541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.496541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.449036 (E_RNA) where: Base-Base interactions energy: -169.952 where: short stacking energy: -88.814 Base-Backbone interact. energy: -0.710 local terms energy: -103.786406 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -261.402938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.402938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.424578 (E_RNA) where: Base-Base interactions energy: -175.886 where: short stacking energy: -97.396 Base-Backbone interact. energy: -0.141 local terms energy: -85.397275 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -11.469 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -24.535 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: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -255.996802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.996802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.831993 (E_RNA) where: Base-Base interactions energy: -168.932 where: short stacking energy: -95.066 Base-Backbone interact. energy: 3.814 local terms energy: -91.713259 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -23.110 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: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -251.588675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.588675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.848381 (E_RNA) where: Base-Base interactions energy: -165.747 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.305 local terms energy: -85.796431 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -308.432752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.432752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.601174 (E_RNA) where: Base-Base interactions energy: -203.274 where: short stacking energy: -112.037 Base-Backbone interact. energy: -0.620 local terms energy: -104.707790 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -23.034 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: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -311.543514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.543514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.780635 (E_RNA) where: Base-Base interactions energy: -203.191 where: short stacking energy: -122.356 Base-Backbone interact. energy: -0.305 local terms energy: -108.284400 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -302.670366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.670366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.333695 (E_RNA) where: Base-Base interactions energy: -195.165 where: short stacking energy: -116.726 Base-Backbone interact. energy: -0.215 local terms energy: -107.953087 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -306.999794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.999794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.095617 (E_RNA) where: Base-Base interactions energy: -195.636 where: short stacking energy: -108.708 Base-Backbone interact. energy: -0.351 local terms energy: -111.108870 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -33.083 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: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -283.464389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.464389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.639076 (E_RNA) where: Base-Base interactions energy: -189.067 where: short stacking energy: -109.322 Base-Backbone interact. energy: 1.019 local terms energy: -95.590360 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -26.308 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: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -296.465966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.465966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.516645 (E_RNA) where: Base-Base interactions energy: -188.302 where: short stacking energy: -102.791 Base-Backbone interact. energy: -0.450 local terms energy: -107.764144 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -276.127909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.127909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.147121 (E_RNA) where: Base-Base interactions energy: -188.571 where: short stacking energy: -104.552 Base-Backbone interact. energy: -0.220 local terms energy: -87.356083 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -27.237 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: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -274.990690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.990690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.158531 (E_RNA) where: Base-Base interactions energy: -175.603 where: short stacking energy: -95.537 Base-Backbone interact. energy: -0.569 local terms energy: -98.987356 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -226.961560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.961560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.521123 (E_RNA) where: Base-Base interactions energy: -152.520 where: short stacking energy: -75.782 Base-Backbone interact. energy: -0.079 local terms energy: -76.921914 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -261.401979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.401979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.502071 (E_RNA) where: Base-Base interactions energy: -170.736 where: short stacking energy: -101.632 Base-Backbone interact. energy: -0.063 local terms energy: -90.703089 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -331.466226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.466226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.490200 (E_RNA) where: Base-Base interactions energy: -214.418 where: short stacking energy: -127.246 Base-Backbone interact. energy: -0.249 local terms energy: -116.823443 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -33.664 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: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -312.806132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.806132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.025744 (E_RNA) where: Base-Base interactions energy: -207.682 where: short stacking energy: -116.935 Base-Backbone interact. energy: -0.096 local terms energy: -105.248146 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -296.121888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.121888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.360686 (E_RNA) where: Base-Base interactions energy: -196.653 where: short stacking energy: -107.513 Base-Backbone interact. energy: -1.212 local terms energy: -98.495395 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -26.222 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: 442 Temperature: 1.050000 Total energy: -294.545476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.545476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.597867 (E_RNA) where: Base-Base interactions energy: -195.026 where: short stacking energy: -97.041 Base-Backbone interact. energy: -1.296 local terms energy: -98.276623 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -288.640800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.640800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.351881 (E_RNA) where: Base-Base interactions energy: -183.221 where: short stacking energy: -101.605 Base-Backbone interact. energy: -0.216 local terms energy: -105.914818 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -25.438 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: 442 Temperature: 1.150000 Total energy: -275.011507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.011507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.336409 (E_RNA) where: Base-Base interactions energy: -174.368 where: short stacking energy: -101.733 Base-Backbone interact. energy: -0.592 local terms energy: -100.376635 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -266.145634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.145634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.204976 (E_RNA) where: Base-Base interactions energy: -179.734 where: short stacking energy: -94.518 Base-Backbone interact. energy: 1.155 local terms energy: -87.626307 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -269.111549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.111549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.675807 (E_RNA) where: Base-Base interactions energy: -165.026 where: short stacking energy: -92.682 Base-Backbone interact. energy: -0.092 local terms energy: -105.557457 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -246.904072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.904072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.067595 (E_RNA) where: Base-Base interactions energy: -158.295 where: short stacking energy: -74.734 Base-Backbone interact. energy: -0.135 local terms energy: -88.637679 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -15.948 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: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -259.663068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.663068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.050789 (E_RNA) where: Base-Base interactions energy: -172.768 where: short stacking energy: -99.640 Base-Backbone interact. energy: -0.585 local terms energy: -87.697580 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -322.150478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.150478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.321143 (E_RNA) where: Base-Base interactions energy: -207.718 where: short stacking energy: -117.256 Base-Backbone interact. energy: -0.044 local terms energy: -114.559533 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -31.646 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: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -297.167533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.167533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.335891 (E_RNA) where: Base-Base interactions energy: -195.221 where: short stacking energy: -104.129 Base-Backbone interact. energy: -0.350 local terms energy: -101.764881 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -314.357835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.357835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.479410 (E_RNA) where: Base-Base interactions energy: -205.943 where: short stacking energy: -113.617 Base-Backbone interact. energy: -0.157 local terms energy: -108.380070 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -25.742 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: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -307.830001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.830001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.959642 (E_RNA) where: Base-Base interactions energy: -196.528 where: short stacking energy: -108.356 Base-Backbone interact. energy: 0.067 local terms energy: -111.498730 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -29.742 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -290.725871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.725871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.219445 (E_RNA) where: Base-Base interactions energy: -192.084 where: short stacking energy: -107.107 Base-Backbone interact. energy: 1.557 local terms energy: -100.692404 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -27.357 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: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -286.636450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.636450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.978607 (E_RNA) where: Base-Base interactions energy: -183.138 where: short stacking energy: -109.637 Base-Backbone interact. energy: -0.839 local terms energy: -103.001205 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -266.136741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.136741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.216110 (E_RNA) where: Base-Base interactions energy: -177.757 where: short stacking energy: -90.907 Base-Backbone interact. energy: -0.407 local terms energy: -88.052739 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -288.664126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.664126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.703644 (E_RNA) where: Base-Base interactions energy: -185.203 where: short stacking energy: -100.766 Base-Backbone interact. energy: -0.196 local terms energy: -103.305392 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -271.263901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.263901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.673355 (E_RNA) where: Base-Base interactions energy: -172.551 where: short stacking energy: -88.914 Base-Backbone interact. energy: -0.375 local terms energy: -98.746963 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -28.493 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: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -258.720997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.720997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.008419 (E_RNA) where: Base-Base interactions energy: -169.527 where: short stacking energy: -94.238 Base-Backbone interact. energy: -0.341 local terms energy: -89.140401 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -20.972 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: 444 Temperature: 0.900000 Total energy: -313.723520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.723520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.805212 (E_RNA) where: Base-Base interactions energy: -204.682 where: short stacking energy: -111.535 Base-Backbone interact. energy: -0.140 local terms energy: -108.983519 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -28.902 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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -320.182401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.182401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.321968 (E_RNA) where: Base-Base interactions energy: -199.918 where: short stacking energy: -112.201 Base-Backbone interact. energy: -1.353 local terms energy: -119.051313 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -308.042295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.042295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.067435 (E_RNA) where: Base-Base interactions energy: -202.765 where: short stacking energy: -113.568 Base-Backbone interact. energy: 0.492 local terms energy: -105.794471 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -313.259159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.259159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.993352 (E_RNA) where: Base-Base interactions energy: -200.187 where: short stacking energy: -120.817 Base-Backbone interact. energy: -0.836 local terms energy: -112.969783 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -291.956056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.956056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.147544 (E_RNA) where: Base-Base interactions energy: -184.107 where: short stacking energy: -104.076 Base-Backbone interact. energy: -2.451 local terms energy: -105.589801 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -28.779 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: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -284.429485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.429485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.486003 (E_RNA) where: Base-Base interactions energy: -190.108 where: short stacking energy: -94.507 Base-Backbone interact. energy: -0.199 local terms energy: -94.179284 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -24.614 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: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -277.170625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.170625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.644963 (E_RNA) where: Base-Base interactions energy: -186.953 where: short stacking energy: -92.723 Base-Backbone interact. energy: -0.269 local terms energy: -90.423242 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -287.785797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.785797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.241245 (E_RNA) where: Base-Base interactions energy: -191.211 where: short stacking energy: -108.952 Base-Backbone interact. energy: -0.658 local terms energy: -96.372362 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -255.784502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.784502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.463625 (E_RNA) where: Base-Base interactions energy: -175.919 where: short stacking energy: -93.165 Base-Backbone interact. energy: -0.171 local terms energy: -80.373422 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -20.829 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: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -252.527610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.527610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.667755 (E_RNA) where: Base-Base interactions energy: -167.409 where: short stacking energy: -86.780 Base-Backbone interact. energy: -0.135 local terms energy: -85.123600 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -316.990287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.990287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.118689 (E_RNA) where: Base-Base interactions energy: -203.907 where: short stacking energy: -117.481 Base-Backbone interact. energy: -0.233 local terms energy: -112.978016 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -31.528 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: 445 Temperature: 0.950000 Total energy: -320.470900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.470900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.502124 (E_RNA) where: Base-Base interactions energy: -215.276 where: short stacking energy: -123.217 Base-Backbone interact. energy: -0.051 local terms energy: -105.175180 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -28.194 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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -312.895785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.895785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.310268 (E_RNA) where: Base-Base interactions energy: -205.098 where: short stacking energy: -114.922 Base-Backbone interact. energy: -0.019 local terms energy: -108.192544 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -28.890 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: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -306.641945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.641945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.736187 (E_RNA) where: Base-Base interactions energy: -204.052 where: short stacking energy: -115.373 Base-Backbone interact. energy: -1.003 local terms energy: -101.681351 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -272.864270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.864270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.345948 (E_RNA) where: Base-Base interactions energy: -168.783 where: short stacking energy: -101.361 Base-Backbone interact. energy: -0.622 local terms energy: -103.941161 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -24.785 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: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -278.521920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.521920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.587057 (E_RNA) where: Base-Base interactions energy: -182.108 where: short stacking energy: -107.383 Base-Backbone interact. energy: -1.073 local terms energy: -95.406031 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -285.233478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.233478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.571511 (E_RNA) where: Base-Base interactions energy: -182.733 where: short stacking energy: -98.886 Base-Backbone interact. energy: -1.111 local terms energy: -101.728036 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -27.415 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: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -277.510476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.510476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.804940 (E_RNA) where: Base-Base interactions energy: -186.024 where: short stacking energy: -100.816 Base-Backbone interact. energy: -0.196 local terms energy: -91.585140 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -261.160570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.160570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.335145 (E_RNA) where: Base-Base interactions energy: -165.763 where: short stacking energy: -87.419 Base-Backbone interact. energy: -0.303 local terms energy: -95.269544 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -254.156294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.156294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.358701 (E_RNA) where: Base-Base interactions energy: -169.464 where: short stacking energy: -88.584 Base-Backbone interact. energy: -0.004 local terms energy: -84.890599 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -326.952149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.952149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.417102 (E_RNA) where: Base-Base interactions energy: -210.187 where: short stacking energy: -123.379 Base-Backbone interact. energy: -1.397 local terms energy: -115.833487 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -33.180 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: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -311.622681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.622681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.100690 (E_RNA) where: Base-Base interactions energy: -199.386 where: short stacking energy: -111.047 Base-Backbone interact. energy: -0.891 local terms energy: -111.823101 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -320.065851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.065851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.333298 (E_RNA) where: Base-Base interactions energy: -208.776 where: short stacking energy: -116.583 Base-Backbone interact. energy: -0.649 local terms energy: -110.908776 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -33.580 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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -294.090620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.090620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.134527 (E_RNA) where: Base-Base interactions energy: -190.894 where: short stacking energy: -102.539 Base-Backbone interact. energy: -1.628 local terms energy: -101.611978 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -286.571857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.571857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.922190 (E_RNA) where: Base-Base interactions energy: -188.444 where: short stacking energy: -104.451 Base-Backbone interact. energy: -0.088 local terms energy: -98.390236 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -28.378 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: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -274.059567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.059567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.353662 (E_RNA) where: Base-Base interactions energy: -179.192 where: short stacking energy: -98.296 Base-Backbone interact. energy: -0.772 local terms energy: -94.389457 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -280.170918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.170918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.594740 (E_RNA) where: Base-Base interactions energy: -195.604 where: short stacking energy: -101.170 Base-Backbone interact. energy: 1.232 local terms energy: -86.222696 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -25.946 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: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -260.533238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.533238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.262748 (E_RNA) where: Base-Base interactions energy: -166.762 where: short stacking energy: -99.638 Base-Backbone interact. energy: 0.088 local terms energy: -94.588816 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -251.379325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.379325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.450289 (E_RNA) where: Base-Base interactions energy: -162.932 where: short stacking energy: -77.999 Base-Backbone interact. energy: 1.158 local terms energy: -89.675669 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -252.583224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.583224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.866849 (E_RNA) where: Base-Base interactions energy: -158.886 where: short stacking energy: -77.762 Base-Backbone interact. energy: 1.097 local terms energy: -95.077936 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -21.455 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: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -327.232958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.232958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.288444 (E_RNA) where: Base-Base interactions energy: -212.568 where: short stacking energy: -126.356 Base-Backbone interact. energy: -0.082 local terms energy: -114.638542 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -32.791 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -311.481244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.481244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.513119 (E_RNA) where: Base-Base interactions energy: -212.814 where: short stacking energy: -109.930 Base-Backbone interact. energy: -0.734 local terms energy: -97.965536 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -301.584924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.584924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.716499 (E_RNA) where: Base-Base interactions energy: -189.205 where: short stacking energy: -106.479 Base-Backbone interact. energy: -0.436 local terms energy: -112.075776 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -27.366 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: 447 Temperature: 1.050000 Total energy: -310.542177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.542177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.614607 (E_RNA) where: Base-Base interactions energy: -199.682 where: short stacking energy: -112.640 Base-Backbone interact. energy: -1.599 local terms energy: -109.332961 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -285.289396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.289396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.491137 (E_RNA) where: Base-Base interactions energy: -180.810 where: short stacking energy: -96.392 Base-Backbone interact. energy: -0.645 local terms energy: -104.035724 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -24.368 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: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -296.464787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.464787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.527479 (E_RNA) where: Base-Base interactions energy: -189.385 where: short stacking energy: -102.968 Base-Backbone interact. energy: 0.080 local terms energy: -107.222721 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -29.161 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: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -263.384130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.384130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.966426 (E_RNA) where: Base-Base interactions energy: -172.760 where: short stacking energy: -87.568 Base-Backbone interact. energy: -0.713 local terms energy: -92.493361 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -282.835613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.835613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.939676 (E_RNA) where: Base-Base interactions energy: -187.878 where: short stacking energy: -100.875 Base-Backbone interact. energy: -1.326 local terms energy: -93.735790 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -24.838 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: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -251.993839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.993839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.105312 (E_RNA) where: Base-Base interactions energy: -165.506 where: short stacking energy: -91.516 Base-Backbone interact. energy: 0.977 local terms energy: -87.576519 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -8.718 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -246.097040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.097040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.241463 (E_RNA) where: Base-Base interactions energy: -165.275 where: short stacking energy: -88.289 Base-Backbone interact. energy: 0.257 local terms energy: -82.223850 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -323.157810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.157810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.266820 (E_RNA) where: Base-Base interactions energy: -207.854 where: short stacking energy: -120.516 Base-Backbone interact. energy: -0.630 local terms energy: -114.783226 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -32.292 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: 448 Temperature: 0.950000 Total energy: -308.313648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.313648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.410199 (E_RNA) where: Base-Base interactions energy: -200.452 where: short stacking energy: -111.190 Base-Backbone interact. energy: -0.653 local terms energy: -107.304786 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -298.825538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.825538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.992337 (E_RNA) where: Base-Base interactions energy: -196.258 where: short stacking energy: -97.608 Base-Backbone interact. energy: -1.226 local terms energy: -101.507415 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -301.272548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.272548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.449586 (E_RNA) where: Base-Base interactions energy: -191.358 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.186 local terms energy: -109.904944 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -292.024132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.024132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.280763 (E_RNA) where: Base-Base interactions energy: -188.993 where: short stacking energy: -104.304 Base-Backbone interact. energy: -0.343 local terms energy: -102.944392 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -24.939 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -285.673502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.673502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.719876 (E_RNA) where: Base-Base interactions energy: -192.936 where: short stacking energy: -112.304 Base-Backbone interact. energy: -0.731 local terms energy: -92.052845 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -271.791721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.791721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.117403 (E_RNA) where: Base-Base interactions energy: -187.538 where: short stacking energy: -104.717 Base-Backbone interact. energy: -0.142 local terms energy: -84.437315 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -23.215 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: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -258.192294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.192294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.633560 (E_RNA) where: Base-Base interactions energy: -170.587 where: short stacking energy: -85.735 Base-Backbone interact. energy: -0.417 local terms energy: -90.628886 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -255.280133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.280133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.843489 (E_RNA) where: Base-Base interactions energy: -168.698 where: short stacking energy: -93.441 Base-Backbone interact. energy: -0.611 local terms energy: -86.533777 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -248.615335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.615335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.143089 (E_RNA) where: Base-Base interactions energy: -155.439 where: short stacking energy: -81.817 Base-Backbone interact. energy: 0.904 local terms energy: -94.607579 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -17.635 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: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -332.051725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.051725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.185832 (E_RNA) where: Base-Base interactions energy: -220.868 where: short stacking energy: -126.183 Base-Backbone interact. energy: 0.166 local terms energy: -111.483990 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -31.830 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: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -314.189678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.189678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.251125 (E_RNA) where: Base-Base interactions energy: -204.321 where: short stacking energy: -111.562 Base-Backbone interact. energy: -0.801 local terms energy: -109.129112 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -32.289 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: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -299.379803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.379803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.379803 (E_RNA) where: Base-Base interactions energy: -192.680 where: short stacking energy: -103.317 Base-Backbone interact. energy: -0.527 local terms energy: -106.173304 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -290.653333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.653333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.179995 (E_RNA) where: Base-Base interactions energy: -192.574 where: short stacking energy: -99.181 Base-Backbone interact. energy: -0.584 local terms energy: -98.022267 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -291.583795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.583795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.608544 (E_RNA) where: Base-Base interactions energy: -190.325 where: short stacking energy: -101.805 Base-Backbone interact. energy: -0.711 local terms energy: -100.573367 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -285.440663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.440663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.635697 (E_RNA) where: Base-Base interactions energy: -183.445 where: short stacking energy: -97.999 Base-Backbone interact. energy: -0.653 local terms energy: -101.537653 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -29.560 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: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -278.542807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.542807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.870307 (E_RNA) where: Base-Base interactions energy: -185.972 where: short stacking energy: -93.466 Base-Backbone interact. energy: -1.137 local terms energy: -92.761703 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -264.557030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.557030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.764793 (E_RNA) where: Base-Base interactions energy: -165.597 where: short stacking energy: -88.250 Base-Backbone interact. energy: -0.728 local terms energy: -98.439756 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -259.209812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.209812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.920435 (E_RNA) where: Base-Base interactions energy: -166.549 where: short stacking energy: -96.505 Base-Backbone interact. energy: -0.146 local terms energy: -93.224825 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -244.614651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.614651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.921996 (E_RNA) where: Base-Base interactions energy: -164.715 where: short stacking energy: -85.927 Base-Backbone interact. energy: -1.125 local terms energy: -79.081959 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -330.095904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.095904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.395909 (E_RNA) where: Base-Base interactions energy: -214.566 where: short stacking energy: -126.407 Base-Backbone interact. energy: -1.768 local terms energy: -114.061569 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -306.279511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.279511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.762284 (E_RNA) where: Base-Base interactions energy: -203.364 where: short stacking energy: -110.933 Base-Backbone interact. energy: -1.548 local terms energy: -101.850291 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -302.263039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.263039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.430844 (E_RNA) where: Base-Base interactions energy: -195.848 where: short stacking energy: -109.110 Base-Backbone interact. energy: -0.547 local terms energy: -106.035165 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -29.765 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: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -296.369332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.369332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.764698 (E_RNA) where: Base-Base interactions energy: -193.296 where: short stacking energy: -105.421 Base-Backbone interact. energy: -1.375 local terms energy: -102.093669 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -26.651 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: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -292.881353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.881353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.916977 (E_RNA) where: Base-Base interactions energy: -196.239 where: short stacking energy: -109.463 Base-Backbone interact. energy: -0.153 local terms energy: -96.525681 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -27.807 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -286.011920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.011920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.369895 (E_RNA) where: Base-Base interactions energy: -189.250 where: short stacking energy: -94.150 Base-Backbone interact. energy: -1.671 local terms energy: -95.448437 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -24.786 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: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -281.808113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.808113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.863449 (E_RNA) where: Base-Base interactions energy: -189.654 where: short stacking energy: -109.474 Base-Backbone interact. energy: -1.856 local terms energy: -90.353313 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -277.257582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.257582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.401451 (E_RNA) where: Base-Base interactions energy: -177.347 where: short stacking energy: -97.682 Base-Backbone interact. energy: 0.036 local terms energy: -100.091035 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -275.222918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.222918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.423101 (E_RNA) where: Base-Base interactions energy: -179.142 where: short stacking energy: -97.642 Base-Backbone interact. energy: 0.020 local terms energy: -96.301177 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -24.427 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: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -247.293860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.293860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.262103 (E_RNA) where: Base-Base interactions energy: -156.047 where: short stacking energy: -79.472 Base-Backbone interact. energy: -0.500 local terms energy: -91.714963 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -328.468054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.468054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.542684 (E_RNA) where: Base-Base interactions energy: -214.959 where: short stacking energy: -127.444 Base-Backbone interact. energy: -0.672 local terms energy: -112.911818 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -32.876 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: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -313.456931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.456931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.711818 (E_RNA) where: Base-Base interactions energy: -206.446 where: short stacking energy: -120.881 Base-Backbone interact. energy: -0.777 local terms energy: -106.489111 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -34.219 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: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -309.408499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.408499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.777508 (E_RNA) where: Base-Base interactions energy: -193.022 where: short stacking energy: -107.392 Base-Backbone interact. energy: -0.176 local terms energy: -116.579006 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -299.907148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.907148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.064305 (E_RNA) where: Base-Base interactions energy: -196.330 where: short stacking energy: -112.757 Base-Backbone interact. energy: -0.732 local terms energy: -103.002313 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -299.734695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.734695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.098604 (E_RNA) where: Base-Base interactions energy: -195.845 where: short stacking energy: -114.894 Base-Backbone interact. energy: -1.858 local terms energy: -102.395585 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -31.489 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: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -274.425222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.425222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.668127 (E_RNA) where: Base-Base interactions energy: -177.730 where: short stacking energy: -103.897 Base-Backbone interact. energy: -0.911 local terms energy: -96.026187 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -285.703408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.703408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.816822 (E_RNA) where: Base-Base interactions energy: -180.132 where: short stacking energy: -102.395 Base-Backbone interact. energy: 0.259 local terms energy: -105.944060 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -11.984 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -260.422308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.422308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.787182 (E_RNA) where: Base-Base interactions energy: -173.035 where: short stacking energy: -88.025 Base-Backbone interact. energy: -1.258 local terms energy: -86.493937 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -22.398 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: 451 Temperature: 1.300000 Total energy: -253.740742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.740742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.182545 (E_RNA) where: Base-Base interactions energy: -166.499 where: short stacking energy: -84.387 Base-Backbone interact. energy: -0.008 local terms energy: -87.675761 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -23.610 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -255.530366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.530366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.682103 (E_RNA) where: Base-Base interactions energy: -166.304 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.129 local terms energy: -89.248721 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -325.156972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.156972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.156972 (E_RNA) where: Base-Base interactions energy: -214.383 where: short stacking energy: -122.918 Base-Backbone interact. energy: -0.639 local terms energy: -110.135440 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -30.776 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: 452 Temperature: 0.950000 Total energy: -311.725111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.725111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.806037 (E_RNA) where: Base-Base interactions energy: -209.186 where: short stacking energy: -112.640 Base-Backbone interact. energy: -0.475 local terms energy: -102.144150 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -301.977466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.977466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.219079 (E_RNA) where: Base-Base interactions energy: -192.871 where: short stacking energy: -115.222 Base-Backbone interact. energy: -0.952 local terms energy: -108.396846 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -32.066 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -298.893843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.893843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.152197 (E_RNA) where: Base-Base interactions energy: -194.303 where: short stacking energy: -116.398 Base-Backbone interact. energy: -1.240 local terms energy: -103.609015 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -29.969 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: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -295.611081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.611081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.749805 (E_RNA) where: Base-Base interactions energy: -194.225 where: short stacking energy: -96.570 Base-Backbone interact. energy: -1.160 local terms energy: -100.365625 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -283.512765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.512765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.736094 (E_RNA) where: Base-Base interactions energy: -179.656 where: short stacking energy: -94.742 Base-Backbone interact. energy: -0.136 local terms energy: -103.944482 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -23.702 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: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -275.405093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.405093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.521652 (E_RNA) where: Base-Base interactions energy: -176.271 where: short stacking energy: -104.985 Base-Backbone interact. energy: -0.057 local terms energy: -99.193967 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -264.478499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.478499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.843059 (E_RNA) where: Base-Base interactions energy: -173.716 where: short stacking energy: -99.518 Base-Backbone interact. energy: -0.998 local terms energy: -90.128478 where: bonds (distance) C4'-P energy: -10.200 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -257.630996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.630996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.766835 (E_RNA) where: Base-Base interactions energy: -168.262 where: short stacking energy: -82.006 Base-Backbone interact. energy: -0.553 local terms energy: -88.951388 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -250.080465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.080465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.263438 (E_RNA) where: Base-Base interactions energy: -161.128 where: short stacking energy: -81.021 Base-Backbone interact. energy: -0.935 local terms energy: -88.200383 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -320.177804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.177804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.327533 (E_RNA) where: Base-Base interactions energy: -208.344 where: short stacking energy: -123.168 Base-Backbone interact. energy: -0.591 local terms energy: -111.392594 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -31.412 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -314.631050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.631050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.818788 (E_RNA) where: Base-Base interactions energy: -204.187 where: short stacking energy: -113.980 Base-Backbone interact. energy: -0.023 local terms energy: -110.608699 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -32.028 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: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -294.902931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.902931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.081534 (E_RNA) where: Base-Base interactions energy: -195.765 where: short stacking energy: -107.873 Base-Backbone interact. energy: -1.022 local terms energy: -98.294353 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -298.181273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.181273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.293088 (E_RNA) where: Base-Base interactions energy: -192.420 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.230 local terms energy: -105.643494 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -288.003825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.003825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.018431 (E_RNA) where: Base-Base interactions energy: -186.373 where: short stacking energy: -101.603 Base-Backbone interact. energy: -1.185 local terms energy: -100.460244 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -24.747 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: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -284.517652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.517652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.602221 (E_RNA) where: Base-Base interactions energy: -176.818 where: short stacking energy: -95.717 Base-Backbone interact. energy: -0.120 local terms energy: -107.664393 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -28.849 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: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -286.993121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.993121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.747576 (E_RNA) where: Base-Base interactions energy: -192.804 where: short stacking energy: -114.301 Base-Backbone interact. energy: -0.143 local terms energy: -94.800590 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -30.781 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: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -254.836217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.836217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.840581 (E_RNA) where: Base-Base interactions energy: -162.863 where: short stacking energy: -86.763 Base-Backbone interact. energy: -0.423 local terms energy: -91.554249 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -21.211 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: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -270.155791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.155791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.553498 (E_RNA) where: Base-Base interactions energy: -171.110 where: short stacking energy: -101.104 Base-Backbone interact. energy: -0.191 local terms energy: -99.252313 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.550 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: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -240.773997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.773997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.640997 (E_RNA) where: Base-Base interactions energy: -161.896 where: short stacking energy: -87.107 Base-Backbone interact. energy: -0.667 local terms energy: -79.077669 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -22.893 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: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -323.777916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.777916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.833757 (E_RNA) where: Base-Base interactions energy: -207.033 where: short stacking energy: -116.836 Base-Backbone interact. energy: -0.716 local terms energy: -116.084397 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -316.870055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.870055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.971338 (E_RNA) where: Base-Base interactions energy: -201.624 where: short stacking energy: -117.651 Base-Backbone interact. energy: -0.000 local terms energy: -115.346671 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -32.022 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: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -295.281328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.281328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.443641 (E_RNA) where: Base-Base interactions energy: -189.092 where: short stacking energy: -96.458 Base-Backbone interact. energy: -0.031 local terms energy: -106.321308 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -27.465 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: 454 Temperature: 1.050000 Total energy: -297.376421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.376421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.417421 (E_RNA) where: Base-Base interactions energy: -194.360 where: short stacking energy: -108.802 Base-Backbone interact. energy: -0.705 local terms energy: -102.353261 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -25.868 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: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -300.955791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.955791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.060119 (E_RNA) where: Base-Base interactions energy: -195.845 where: short stacking energy: -109.395 Base-Backbone interact. energy: -1.241 local terms energy: -103.974114 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -282.236301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.236301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.868692 (E_RNA) where: Base-Base interactions energy: -182.886 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.080 local terms energy: -99.902609 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -23.911 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: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -290.557997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.557997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.693904 (E_RNA) where: Base-Base interactions energy: -192.372 where: short stacking energy: -111.395 Base-Backbone interact. energy: -0.486 local terms energy: -97.835893 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -259.643891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.643891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.363640 (E_RNA) where: Base-Base interactions energy: -162.481 where: short stacking energy: -91.260 Base-Backbone interact. energy: -0.225 local terms energy: -97.657474 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -20.421 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: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -254.096146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.096146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.221909 (E_RNA) where: Base-Base interactions energy: -167.393 where: short stacking energy: -80.367 Base-Backbone interact. energy: -0.037 local terms energy: -86.792302 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -20.781 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: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -235.176740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.176740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.933732 (E_RNA) where: Base-Base interactions energy: -149.774 where: short stacking energy: -76.318 Base-Backbone interact. energy: -0.040 local terms energy: -87.119876 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -323.219612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.219612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.404511 (E_RNA) where: Base-Base interactions energy: -208.624 where: short stacking energy: -118.964 Base-Backbone interact. energy: -0.600 local terms energy: -114.180247 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -32.792 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: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -327.615214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.615214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.629142 (E_RNA) where: Base-Base interactions energy: -209.897 where: short stacking energy: -121.626 Base-Backbone interact. energy: -0.616 local terms energy: -117.116460 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -300.125153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.125153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.197692 (E_RNA) where: Base-Base interactions energy: -203.610 where: short stacking energy: -107.506 Base-Backbone interact. energy: -0.418 local terms energy: -96.170070 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -293.125795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.125795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.232185 (E_RNA) where: Base-Base interactions energy: -189.739 where: short stacking energy: -107.135 Base-Backbone interact. energy: -1.883 local terms energy: -101.609283 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -27.181 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: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -289.432368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.432368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.626335 (E_RNA) where: Base-Base interactions energy: -184.717 where: short stacking energy: -101.039 Base-Backbone interact. energy: -0.108 local terms energy: -104.801498 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -27.393 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: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -290.204670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.204670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.329150 (E_RNA) where: Base-Base interactions energy: -188.795 where: short stacking energy: -106.523 Base-Backbone interact. energy: 0.542 local terms energy: -102.075963 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -267.227601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.227601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.456192 (E_RNA) where: Base-Base interactions energy: -180.216 where: short stacking energy: -91.238 Base-Backbone interact. energy: -0.114 local terms energy: -87.126695 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -257.437903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.437903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.231823 (E_RNA) where: Base-Base interactions energy: -163.594 where: short stacking energy: -93.777 Base-Backbone interact. energy: -0.571 local terms energy: -96.066567 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -260.920095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.920095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.182781 (E_RNA) where: Base-Base interactions energy: -177.634 where: short stacking energy: -91.230 Base-Backbone interact. energy: -0.136 local terms energy: -87.412233 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -250.268461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.268461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.454768 (E_RNA) where: Base-Base interactions energy: -158.443 where: short stacking energy: -87.367 Base-Backbone interact. energy: -0.001 local terms energy: -92.011003 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -329.230973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.230973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.402605 (E_RNA) where: Base-Base interactions energy: -208.318 where: short stacking energy: -119.860 Base-Backbone interact. energy: -0.105 local terms energy: -120.979168 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -310.379741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.379741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.583564 (E_RNA) where: Base-Base interactions energy: -198.543 where: short stacking energy: -105.477 Base-Backbone interact. energy: -0.282 local terms energy: -111.758508 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -30.307 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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -304.061572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.061572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.510171 (E_RNA) where: Base-Base interactions energy: -197.494 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.048 local terms energy: -106.968810 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -293.167456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.167456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.201078 (E_RNA) where: Base-Base interactions energy: -190.543 where: short stacking energy: -107.180 Base-Backbone interact. energy: 0.133 local terms energy: -102.790455 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -28.509 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: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -295.394568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.394568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.480203 (E_RNA) where: Base-Base interactions energy: -195.099 where: short stacking energy: -100.627 Base-Backbone interact. energy: -0.579 local terms energy: -99.802185 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -29.147 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: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -281.415079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.415079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.705750 (E_RNA) where: Base-Base interactions energy: -190.560 where: short stacking energy: -107.643 Base-Backbone interact. energy: -0.342 local terms energy: -90.803312 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -268.775727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.775727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.050351 (E_RNA) where: Base-Base interactions energy: -180.557 where: short stacking energy: -96.809 Base-Backbone interact. energy: -0.329 local terms energy: -88.164200 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -22.847 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: 456 Temperature: 1.250000 Total energy: -274.383337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.383337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.928714 (E_RNA) where: Base-Base interactions energy: -173.539 where: short stacking energy: -96.590 Base-Backbone interact. energy: -0.039 local terms energy: -101.350803 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -261.117278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.117278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.733385 (E_RNA) where: Base-Base interactions energy: -176.166 where: short stacking energy: -102.292 Base-Backbone interact. energy: -0.869 local terms energy: -88.697695 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 4.616 (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: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -249.949021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.949021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.307022 (E_RNA) where: Base-Base interactions energy: -157.845 where: short stacking energy: -91.155 Base-Backbone interact. energy: -0.013 local terms energy: -92.449314 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -319.084624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.084624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.112135 (E_RNA) where: Base-Base interactions energy: -200.756 where: short stacking energy: -111.370 Base-Backbone interact. energy: -0.625 local terms energy: -117.731152 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -302.582785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.582785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.176251 (E_RNA) where: Base-Base interactions energy: -192.059 where: short stacking energy: -103.421 Base-Backbone interact. energy: -0.480 local terms energy: -110.637882 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -25.199 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: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -305.073740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.073740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.166694 (E_RNA) where: Base-Base interactions energy: -202.610 where: short stacking energy: -108.010 Base-Backbone interact. energy: -0.372 local terms energy: -102.185139 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -295.954886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.954886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.417390 (E_RNA) where: Base-Base interactions energy: -190.445 where: short stacking energy: -111.769 Base-Backbone interact. energy: -0.334 local terms energy: -105.638224 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -27.912 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: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -291.923282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.923282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.178974 (E_RNA) where: Base-Base interactions energy: -194.863 where: short stacking energy: -106.567 Base-Backbone interact. energy: -2.463 local terms energy: -94.852633 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -23.036 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: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -271.581949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.581949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.810437 (E_RNA) where: Base-Base interactions energy: -170.584 where: short stacking energy: -85.444 Base-Backbone interact. energy: -0.821 local terms energy: -100.405453 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -25.068 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: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -268.265182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.265182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.309746 (E_RNA) where: Base-Base interactions energy: -167.727 where: short stacking energy: -88.188 Base-Backbone interact. energy: -0.668 local terms energy: -99.915316 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -250.157053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.157053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.447937 (E_RNA) where: Base-Base interactions energy: -170.745 where: short stacking energy: -89.488 Base-Backbone interact. energy: -0.724 local terms energy: -78.978398 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -259.329760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.329760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.765066 (E_RNA) where: Base-Base interactions energy: -168.987 where: short stacking energy: -85.916 Base-Backbone interact. energy: -1.441 local terms energy: -91.337088 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -259.028756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.028756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.324393 (E_RNA) where: Base-Base interactions energy: -172.460 where: short stacking energy: -89.490 Base-Backbone interact. energy: 0.263 local terms energy: -87.128372 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -19.119 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: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -325.331661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.331661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.377963 (E_RNA) where: Base-Base interactions energy: -207.454 where: short stacking energy: -120.699 Base-Backbone interact. energy: -0.050 local terms energy: -117.874479 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -301.115963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.115963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.604106 (E_RNA) where: Base-Base interactions energy: -194.403 where: short stacking energy: -110.569 Base-Backbone interact. energy: -0.483 local terms energy: -106.718235 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -28.460 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: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -302.645631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.645631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.694517 (E_RNA) where: Base-Base interactions energy: -196.132 where: short stacking energy: -104.231 Base-Backbone interact. energy: -0.941 local terms energy: -105.621848 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -29.318 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: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -306.252634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.252634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.328315 (E_RNA) where: Base-Base interactions energy: -202.583 where: short stacking energy: -119.957 Base-Backbone interact. energy: -0.459 local terms energy: -103.285698 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -283.807300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.807300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.148225 (E_RNA) where: Base-Base interactions energy: -183.687 where: short stacking energy: -90.835 Base-Backbone interact. energy: -0.849 local terms energy: -100.611942 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -282.034223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.034223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.168518 (E_RNA) where: Base-Base interactions energy: -178.039 where: short stacking energy: -95.303 Base-Backbone interact. energy: 0.236 local terms energy: -104.365641 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -25.911 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: 458 Temperature: 1.200000 Total energy: -279.787946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.787946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.110815 (E_RNA) where: Base-Base interactions energy: -192.696 where: short stacking energy: -106.824 Base-Backbone interact. energy: 0.705 local terms energy: -88.119244 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -257.429596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.429596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.525336 (E_RNA) where: Base-Base interactions energy: -171.672 where: short stacking energy: -95.019 Base-Backbone interact. energy: 1.089 local terms energy: -86.942125 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -22.616 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: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -263.469196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.469196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.241881 (E_RNA) where: Base-Base interactions energy: -170.970 where: short stacking energy: -94.321 Base-Backbone interact. energy: -0.573 local terms energy: -93.698616 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -246.812734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.812734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.892929 (E_RNA) where: Base-Base interactions energy: -170.414 where: short stacking energy: -85.480 Base-Backbone interact. energy: -0.789 local terms energy: -75.689533 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -19.152 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: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -315.446385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.446385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.478662 (E_RNA) where: Base-Base interactions energy: -196.963 where: short stacking energy: -107.467 Base-Backbone interact. energy: -0.750 local terms energy: -117.765607 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -33.533 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: 459 Temperature: 0.950000 Total energy: -306.862045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.862045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.201124 (E_RNA) where: Base-Base interactions energy: -202.382 where: short stacking energy: -115.166 Base-Backbone interact. energy: -0.298 local terms energy: -104.521727 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -28.172 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: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -297.740693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.740693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.546805 (E_RNA) where: Base-Base interactions energy: -197.243 where: short stacking energy: -111.156 Base-Backbone interact. energy: -0.785 local terms energy: -100.519321 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: -31.689 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: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -308.632924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.632924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.745018 (E_RNA) where: Base-Base interactions energy: -198.927 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.716 local terms energy: -109.101924 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -275.076999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.076999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.429820 (E_RNA) where: Base-Base interactions energy: -179.148 where: short stacking energy: -95.572 Base-Backbone interact. energy: -0.889 local terms energy: -95.392251 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -24.241 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: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -307.809282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.809282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.216380 (E_RNA) where: Base-Base interactions energy: -202.403 where: short stacking energy: -115.510 Base-Backbone interact. energy: -0.305 local terms energy: -105.508288 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -286.901039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.901039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.271204 (E_RNA) where: Base-Base interactions energy: -178.139 where: short stacking energy: -104.107 Base-Backbone interact. energy: -0.727 local terms energy: -109.405851 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -282.472678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.472678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.547500 (E_RNA) where: Base-Base interactions energy: -179.180 where: short stacking energy: -102.336 Base-Backbone interact. energy: -0.844 local terms energy: -102.523611 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -28.282 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: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -267.292725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.292725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.292725 (E_RNA) where: Base-Base interactions energy: -175.619 where: short stacking energy: -94.996 Base-Backbone interact. energy: -0.261 local terms energy: -91.412911 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -248.719283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.719283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.565778 (E_RNA) where: Base-Base interactions energy: -163.170 where: short stacking energy: -79.755 Base-Backbone interact. energy: -0.586 local terms energy: -85.809588 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -20.873 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: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -321.291018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.291018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.443954 (E_RNA) where: Base-Base interactions energy: -207.081 where: short stacking energy: -115.446 Base-Backbone interact. energy: -1.467 local terms energy: -112.896244 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -30.155 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: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -313.028915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.028915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.086746 (E_RNA) where: Base-Base interactions energy: -204.055 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.522 local terms energy: -108.509656 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -296.173408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.173408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.333646 (E_RNA) where: Base-Base interactions energy: -195.540 where: short stacking energy: -100.792 Base-Backbone interact. energy: -1.675 local terms energy: -99.118580 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -308.259066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.259066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.483651 (E_RNA) where: Base-Base interactions energy: -200.607 where: short stacking energy: -114.281 Base-Backbone interact. energy: -0.346 local terms energy: -107.530679 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -296.594207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.594207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.690814 (E_RNA) where: Base-Base interactions energy: -189.195 where: short stacking energy: -106.489 Base-Backbone interact. energy: -0.598 local terms energy: -106.897803 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -28.105 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: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -280.034074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.034074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.281880 (E_RNA) where: Base-Base interactions energy: -186.624 where: short stacking energy: -97.083 Base-Backbone interact. energy: -0.824 local terms energy: -92.833618 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -22.525 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: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -262.127146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.127146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.310936 (E_RNA) where: Base-Base interactions energy: -174.111 where: short stacking energy: -95.149 Base-Backbone interact. energy: 0.284 local terms energy: -88.483986 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -277.071588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.071588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.138239 (E_RNA) where: Base-Base interactions energy: -184.081 where: short stacking energy: -96.465 Base-Backbone interact. energy: -0.816 local terms energy: -92.241798 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -26.760 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: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -278.015093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.015093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.442089 (E_RNA) where: Base-Base interactions energy: -184.937 where: short stacking energy: -93.799 Base-Backbone interact. energy: -0.456 local terms energy: -93.049122 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -265.664929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.664929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.096781 (E_RNA) where: Base-Base interactions energy: -175.211 where: short stacking energy: -96.643 Base-Backbone interact. energy: -0.777 local terms energy: -90.108563 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -27.875 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: 461 Temperature: 0.900000 Total energy: -328.166854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.166854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.195858 (E_RNA) where: Base-Base interactions energy: -213.500 where: short stacking energy: -119.255 Base-Backbone interact. energy: -0.429 local terms energy: -114.267523 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -29.489 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -301.447143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.447143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.551765 (E_RNA) where: Base-Base interactions energy: -194.975 where: short stacking energy: -101.732 Base-Backbone interact. energy: -1.243 local terms energy: -105.334308 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -298.959738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.959738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.091851 (E_RNA) where: Base-Base interactions energy: -197.865 where: short stacking energy: -100.718 Base-Backbone interact. energy: -0.506 local terms energy: -100.721347 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -25.276 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: 461 Temperature: 1.050000 Total energy: -298.224486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.224486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.621009 (E_RNA) where: Base-Base interactions energy: -198.192 where: short stacking energy: -117.019 Base-Backbone interact. energy: -0.023 local terms energy: -101.406401 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -27.656 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: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -275.022549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.022549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.332369 (E_RNA) where: Base-Base interactions energy: -182.406 where: short stacking energy: -95.432 Base-Backbone interact. energy: -0.795 local terms energy: -92.131374 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -268.814643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.814643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.140828 (E_RNA) where: Base-Base interactions energy: -178.534 where: short stacking energy: -94.679 Base-Backbone interact. energy: -0.090 local terms energy: -90.517068 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -21.769 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: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -274.543879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.543879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.726417 (E_RNA) where: Base-Base interactions energy: -180.628 where: short stacking energy: -96.343 Base-Backbone interact. energy: -0.318 local terms energy: -93.779970 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -265.889136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.889136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.818711 (E_RNA) where: Base-Base interactions energy: -176.062 where: short stacking energy: -97.852 Base-Backbone interact. energy: -0.024 local terms energy: -91.732166 where: bonds (distance) C4'-P energy: -9.579 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -257.305773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.305773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.707242 (E_RNA) where: Base-Base interactions energy: -169.624 where: short stacking energy: -88.997 Base-Backbone interact. energy: -0.756 local terms energy: -87.327049 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -18.271 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: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -263.033029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.033029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.171769 (E_RNA) where: Base-Base interactions energy: -166.358 where: short stacking energy: -87.206 Base-Backbone interact. energy: -0.933 local terms energy: -95.880915 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -313.623568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.623568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.853759 (E_RNA) where: Base-Base interactions energy: -203.804 where: short stacking energy: -114.131 Base-Backbone interact. energy: -1.280 local terms energy: -108.769572 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -31.703 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: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -325.239545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.239545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.323349 (E_RNA) where: Base-Base interactions energy: -214.259 where: short stacking energy: -117.456 Base-Backbone interact. energy: -0.347 local terms energy: -110.716682 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -30.450 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: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -305.032117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.032117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.461009 (E_RNA) where: Base-Base interactions energy: -200.276 where: short stacking energy: -119.839 Base-Backbone interact. energy: -0.384 local terms energy: -108.800990 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -301.211428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.211428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.285733 (E_RNA) where: Base-Base interactions energy: -190.070 where: short stacking energy: -101.681 Base-Backbone interact. energy: -0.007 local terms energy: -111.209180 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -27.714 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: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -288.838440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.838440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.092293 (E_RNA) where: Base-Base interactions energy: -190.872 where: short stacking energy: -102.193 Base-Backbone interact. energy: -0.222 local terms energy: -97.998877 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -286.746175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.746175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.892117 (E_RNA) where: Base-Base interactions energy: -187.350 where: short stacking energy: -98.037 Base-Backbone interact. energy: -0.455 local terms energy: -99.086765 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -282.100940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.100940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.229705 (E_RNA) where: Base-Base interactions energy: -182.474 where: short stacking energy: -111.197 Base-Backbone interact. energy: -0.112 local terms energy: -99.643797 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -254.345227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.345227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.180133 (E_RNA) where: Base-Base interactions energy: -166.904 where: short stacking energy: -97.893 Base-Backbone interact. energy: -0.352 local terms energy: -91.923909 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -253.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.572279 (E_RNA) where: Base-Base interactions energy: -162.421 where: short stacking energy: -79.502 Base-Backbone interact. energy: -0.546 local terms energy: -91.605349 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -249.530888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.530888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.659378 (E_RNA) where: Base-Base interactions energy: -154.393 where: short stacking energy: -78.535 Base-Backbone interact. energy: -0.464 local terms energy: -94.802782 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -324.538470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.538470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.601243 (E_RNA) where: Base-Base interactions energy: -211.046 where: short stacking energy: -123.192 Base-Backbone interact. energy: -0.194 local terms energy: -113.360873 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -34.796 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: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -329.170595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.170595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.172818 (E_RNA) where: Base-Base interactions energy: -215.621 where: short stacking energy: -112.899 Base-Backbone interact. energy: -0.938 local terms energy: -112.613306 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -296.425989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.425989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.877411 (E_RNA) where: Base-Base interactions energy: -197.934 where: short stacking energy: -111.440 Base-Backbone interact. energy: 1.143 local terms energy: -103.086401 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 3.451 (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: 463 Temperature: 1.050000 Total energy: -297.518834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.518834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.689520 (E_RNA) where: Base-Base interactions energy: -190.135 where: short stacking energy: -106.857 Base-Backbone interact. energy: -1.754 local terms energy: -105.801058 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -27.924 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: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -300.477213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.477213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.651764 (E_RNA) where: Base-Base interactions energy: -196.464 where: short stacking energy: -118.842 Base-Backbone interact. energy: -0.385 local terms energy: -103.802516 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -30.476 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: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -274.269590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.269590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.509381 (E_RNA) where: Base-Base interactions energy: -173.589 where: short stacking energy: -84.041 Base-Backbone interact. energy: -0.572 local terms energy: -100.348690 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -282.444017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.444017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.636219 (E_RNA) where: Base-Base interactions energy: -186.394 where: short stacking energy: -100.901 Base-Backbone interact. energy: -0.597 local terms energy: -95.645157 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -266.068726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.068726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.167403 (E_RNA) where: Base-Base interactions energy: -172.868 where: short stacking energy: -100.551 Base-Backbone interact. energy: -0.631 local terms energy: -92.668742 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -264.789722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.789722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.048271 (E_RNA) where: Base-Base interactions energy: -171.546 where: short stacking energy: -95.714 Base-Backbone interact. energy: -0.701 local terms energy: -92.801514 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -240.575735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.575735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.730092 (E_RNA) where: Base-Base interactions energy: -151.525 where: short stacking energy: -82.537 Base-Backbone interact. energy: -1.131 local terms energy: -88.074578 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -327.164712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.164712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.265741 (E_RNA) where: Base-Base interactions energy: -214.304 where: short stacking energy: -123.330 Base-Backbone interact. energy: -1.303 local terms energy: -111.659271 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -35.138 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: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -311.554342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.554342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.579647 (E_RNA) where: Base-Base interactions energy: -203.230 where: short stacking energy: -118.275 Base-Backbone interact. energy: -0.149 local terms energy: -108.200527 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -305.828986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.828986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.082089 (E_RNA) where: Base-Base interactions energy: -201.865 where: short stacking energy: -113.496 Base-Backbone interact. energy: -0.538 local terms energy: -103.679220 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -27.417 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: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -293.736946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.736946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.137028 (E_RNA) where: Base-Base interactions energy: -194.795 where: short stacking energy: -99.667 Base-Backbone interact. energy: -1.217 local terms energy: -98.124948 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -24.835 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: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -289.420066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.420066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.640941 (E_RNA) where: Base-Base interactions energy: -182.779 where: short stacking energy: -99.686 Base-Backbone interact. energy: -0.003 local terms energy: -106.858969 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -26.936 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: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -288.816105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.816105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.844823 (E_RNA) where: Base-Base interactions energy: -184.127 where: short stacking energy: -101.289 Base-Backbone interact. energy: -0.551 local terms energy: -104.167149 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -28.598 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: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -273.594236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.594236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.993937 (E_RNA) where: Base-Base interactions energy: -178.943 where: short stacking energy: -92.399 Base-Backbone interact. energy: -1.974 local terms energy: -93.076723 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -21.119 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: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -258.997414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.997414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.212413 (E_RNA) where: Base-Base interactions energy: -166.994 where: short stacking energy: -86.250 Base-Backbone interact. energy: -1.387 local terms energy: -90.831249 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -22.796 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: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -276.591900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.591900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.676904 (E_RNA) where: Base-Base interactions energy: -169.902 where: short stacking energy: -94.793 Base-Backbone interact. energy: -0.668 local terms energy: -106.106741 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -249.711694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.711694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.802884 (E_RNA) where: Base-Base interactions energy: -161.506 where: short stacking energy: -85.194 Base-Backbone interact. energy: -0.757 local terms energy: -87.539647 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -325.285066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.285066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.619767 (E_RNA) where: Base-Base interactions energy: -211.238 where: short stacking energy: -117.957 Base-Backbone interact. energy: -0.446 local terms energy: -113.935905 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -33.533 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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -308.878701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.878701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.089502 (E_RNA) where: Base-Base interactions energy: -197.217 where: short stacking energy: -118.537 Base-Backbone interact. energy: -0.912 local terms energy: -110.960362 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -29.433 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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -315.770545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.770545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.941806 (E_RNA) where: Base-Base interactions energy: -203.668 where: short stacking energy: -114.295 Base-Backbone interact. energy: -1.186 local terms energy: -111.087793 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -30.925 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -301.952497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.952497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.321037 (E_RNA) where: Base-Base interactions energy: -186.978 where: short stacking energy: -101.164 Base-Backbone interact. energy: -0.661 local terms energy: -114.682334 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -288.046415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.046415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.313100 (E_RNA) where: Base-Base interactions energy: -184.158 where: short stacking energy: -100.551 Base-Backbone interact. energy: -0.379 local terms energy: -103.776023 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -28.719 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: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -279.820963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.820963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.910687 (E_RNA) where: Base-Base interactions energy: -187.336 where: short stacking energy: -99.895 Base-Backbone interact. energy: -1.077 local terms energy: -91.497858 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -271.191045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.191045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.986443 (E_RNA) where: Base-Base interactions energy: -173.786 where: short stacking energy: -93.847 Base-Backbone interact. energy: -0.667 local terms energy: -97.533851 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -23.894 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: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -264.103112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.103112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.232679 (E_RNA) where: Base-Base interactions energy: -174.032 where: short stacking energy: -94.878 Base-Backbone interact. energy: -0.087 local terms energy: -90.114051 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -259.752336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.752336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.088870 (E_RNA) where: Base-Base interactions energy: -164.766 where: short stacking energy: -76.799 Base-Backbone interact. energy: -0.443 local terms energy: -94.879681 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -22.111 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: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -248.336067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.336067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.687929 (E_RNA) where: Base-Base interactions energy: -164.083 where: short stacking energy: -91.043 Base-Backbone interact. energy: -0.099 local terms energy: -84.506514 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -18.767 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: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -326.618925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.618925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.737400 (E_RNA) where: Base-Base interactions energy: -213.709 where: short stacking energy: -128.171 Base-Backbone interact. energy: -0.410 local terms energy: -112.618568 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -312.355516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.355516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.556117 (E_RNA) where: Base-Base interactions energy: -205.035 where: short stacking energy: -118.689 Base-Backbone interact. energy: 0.024 local terms energy: -107.545131 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -313.122292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.122292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.235881 (E_RNA) where: Base-Base interactions energy: -206.437 where: short stacking energy: -106.993 Base-Backbone interact. energy: -0.746 local terms energy: -106.053067 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -29.974 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: 466 Temperature: 1.050000 Total energy: -299.280591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.280591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.284194 (E_RNA) where: Base-Base interactions energy: -195.320 where: short stacking energy: -110.784 Base-Backbone interact. energy: -0.289 local terms energy: -103.675011 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -281.538151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.538151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.698461 (E_RNA) where: Base-Base interactions energy: -183.915 where: short stacking energy: -105.041 Base-Backbone interact. energy: -0.467 local terms energy: -97.316460 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -24.783 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: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -267.352628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.352628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.739069 (E_RNA) where: Base-Base interactions energy: -172.704 where: short stacking energy: -83.449 Base-Backbone interact. energy: -0.330 local terms energy: -94.705422 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -22.751 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: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -276.616854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.616854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.012035 (E_RNA) where: Base-Base interactions energy: -180.431 where: short stacking energy: -99.950 Base-Backbone interact. energy: -0.156 local terms energy: -96.424360 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -269.814535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.814535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.032855 (E_RNA) where: Base-Base interactions energy: -177.346 where: short stacking energy: -103.601 Base-Backbone interact. energy: -0.318 local terms energy: -92.368208 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -27.899 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: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -244.993891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.993891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.066568 (E_RNA) where: Base-Base interactions energy: -168.258 where: short stacking energy: -85.751 Base-Backbone interact. energy: -0.459 local terms energy: -76.348886 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -245.826434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.826434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.888932 (E_RNA) where: Base-Base interactions energy: -167.420 where: short stacking energy: -93.938 Base-Backbone interact. energy: -0.298 local terms energy: -78.170416 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -312.758766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.758766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.291452 (E_RNA) where: Base-Base interactions energy: -208.340 where: short stacking energy: -115.332 Base-Backbone interact. energy: -0.666 local terms energy: -104.285044 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -28.938 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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -329.778703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.778703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.050620 (E_RNA) where: Base-Base interactions energy: -217.593 where: short stacking energy: -113.167 Base-Backbone interact. energy: -0.840 local terms energy: -111.617665 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -27.886 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: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -305.174318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.174318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.223095 (E_RNA) where: Base-Base interactions energy: -198.777 where: short stacking energy: -117.271 Base-Backbone interact. energy: -0.765 local terms energy: -105.680859 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -27.744 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: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -305.251560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.251560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.295169 (E_RNA) where: Base-Base interactions energy: -203.191 where: short stacking energy: -114.871 Base-Backbone interact. energy: -0.662 local terms energy: -101.442013 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -275.623219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.623219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.998194 (E_RNA) where: Base-Base interactions energy: -185.348 where: short stacking energy: -107.847 Base-Backbone interact. energy: -0.323 local terms energy: -90.326996 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -24.634 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: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -274.598484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.598484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.659176 (E_RNA) where: Base-Base interactions energy: -176.102 where: short stacking energy: -90.036 Base-Backbone interact. energy: -1.032 local terms energy: -97.525230 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -21.481 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: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -291.420013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.420013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.534410 (E_RNA) where: Base-Base interactions energy: -181.504 where: short stacking energy: -93.095 Base-Backbone interact. energy: -0.172 local terms energy: -109.858206 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -261.872227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.872227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.314506 (E_RNA) where: Base-Base interactions energy: -176.901 where: short stacking energy: -100.476 Base-Backbone interact. energy: 0.653 local terms energy: -86.066775 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -261.175312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.175312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.346029 (E_RNA) where: Base-Base interactions energy: -172.735 where: short stacking energy: -90.587 Base-Backbone interact. energy: -1.669 local terms energy: -86.942104 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -248.685158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.685158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.172806 (E_RNA) where: Base-Base interactions energy: -161.083 where: short stacking energy: -82.547 Base-Backbone interact. energy: -0.592 local terms energy: -89.497566 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -322.791614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.791614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.806718 (E_RNA) where: Base-Base interactions energy: -211.968 where: short stacking energy: -123.133 Base-Backbone interact. energy: -0.254 local terms energy: -110.585280 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -31.719 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -327.466461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.466461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.529303 (E_RNA) where: Base-Base interactions energy: -216.771 where: short stacking energy: -113.572 Base-Backbone interact. energy: -1.007 local terms energy: -109.751436 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -311.696952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.696952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.791845 (E_RNA) where: Base-Base interactions energy: -201.491 where: short stacking energy: -120.941 Base-Backbone interact. energy: -0.487 local terms energy: -109.814275 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -31.450 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: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -290.009035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.009035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.291516 (E_RNA) where: Base-Base interactions energy: -185.463 where: short stacking energy: -101.494 Base-Backbone interact. energy: -1.386 local terms energy: -103.443410 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -292.028225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.028225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.096972 (E_RNA) where: Base-Base interactions energy: -197.034 where: short stacking energy: -111.764 Base-Backbone interact. energy: 0.024 local terms energy: -95.087046 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -274.442080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.442080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.579714 (E_RNA) where: Base-Base interactions energy: -177.203 where: short stacking energy: -89.637 Base-Backbone interact. energy: -1.632 local terms energy: -95.744438 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -22.637 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: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -278.159860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.159860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.816945 (E_RNA) where: Base-Base interactions energy: -185.920 where: short stacking energy: -109.002 Base-Backbone interact. energy: -0.256 local terms energy: -92.640926 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -256.818070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.818070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.001625 (E_RNA) where: Base-Base interactions energy: -175.674 where: short stacking energy: -93.374 Base-Backbone interact. energy: -0.878 local terms energy: -80.449340 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -253.850616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.850616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.875770 (E_RNA) where: Base-Base interactions energy: -163.090 where: short stacking energy: -82.884 Base-Backbone interact. energy: -1.425 local terms energy: -92.361449 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -256.066621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.066621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.180562 (E_RNA) where: Base-Base interactions energy: -170.506 where: short stacking energy: -93.043 Base-Backbone interact. energy: -0.149 local terms energy: -85.525188 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -323.299216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.299216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.299216 (E_RNA) where: Base-Base interactions energy: -205.316 where: short stacking energy: -114.454 Base-Backbone interact. energy: -0.737 local terms energy: -117.246129 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -310.311786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.311786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.446998 (E_RNA) where: Base-Base interactions energy: -200.257 where: short stacking energy: -118.822 Base-Backbone interact. energy: 0.774 local terms energy: -110.964493 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -30.998 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: 469 Temperature: 1.000000 Total energy: -315.443432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.443432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.595827 (E_RNA) where: Base-Base interactions energy: -206.616 where: short stacking energy: -109.896 Base-Backbone interact. energy: -1.034 local terms energy: -107.946615 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -293.912135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.912135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.400197 (E_RNA) where: Base-Base interactions energy: -193.304 where: short stacking energy: -106.994 Base-Backbone interact. energy: -0.967 local terms energy: -100.129122 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -25.054 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: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -282.527261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.527261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.642160 (E_RNA) where: Base-Base interactions energy: -196.986 where: short stacking energy: -103.269 Base-Backbone interact. energy: -1.420 local terms energy: -84.236551 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -279.013874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.013874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.721875 (E_RNA) where: Base-Base interactions energy: -188.284 where: short stacking energy: -107.266 Base-Backbone interact. energy: -0.678 local terms energy: -90.759769 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -23.790 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: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -279.899604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.899604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.277366 (E_RNA) where: Base-Base interactions energy: -173.510 where: short stacking energy: -90.783 Base-Backbone interact. energy: -1.459 local terms energy: -105.308635 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -265.898652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.898652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.799772 (E_RNA) where: Base-Base interactions energy: -172.765 where: short stacking energy: -85.173 Base-Backbone interact. energy: -0.554 local terms energy: -95.480797 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -256.850414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.850414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.979729 (E_RNA) where: Base-Base interactions energy: -167.707 where: short stacking energy: -89.841 Base-Backbone interact. energy: -1.299 local terms energy: -87.973813 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -264.961124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.961124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.668231 (E_RNA) where: Base-Base interactions energy: -178.042 where: short stacking energy: -94.009 Base-Backbone interact. energy: -0.810 local terms energy: -86.816471 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -21.463 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: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -316.335460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.335460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.388971 (E_RNA) where: Base-Base interactions energy: -212.870 where: short stacking energy: -124.966 Base-Backbone interact. energy: -0.043 local terms energy: -103.476045 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -27.984 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: 470 Temperature: 0.950000 Total energy: -313.935887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.935887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.048691 (E_RNA) where: Base-Base interactions energy: -203.538 where: short stacking energy: -116.320 Base-Backbone interact. energy: -0.112 local terms energy: -110.399054 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -30.307 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: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -288.959524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.959524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.037322 (E_RNA) where: Base-Base interactions energy: -183.761 where: short stacking energy: -106.582 Base-Backbone interact. energy: 1.840 local terms energy: -107.116850 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -27.915 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: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -295.262134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.262134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.424087 (E_RNA) where: Base-Base interactions energy: -188.949 where: short stacking energy: -103.497 Base-Backbone interact. energy: -0.928 local terms energy: -105.547027 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -276.844181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.844181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.310455 (E_RNA) where: Base-Base interactions energy: -188.383 where: short stacking energy: -100.154 Base-Backbone interact. energy: -0.996 local terms energy: -87.931502 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -275.287198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.287198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.459288 (E_RNA) where: Base-Base interactions energy: -179.707 where: short stacking energy: -95.376 Base-Backbone interact. energy: -0.243 local terms energy: -95.509468 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -269.299713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.299713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.384880 (E_RNA) where: Base-Base interactions energy: -184.791 where: short stacking energy: -100.678 Base-Backbone interact. energy: -0.388 local terms energy: -85.206109 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -264.467902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.467902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.260323 (E_RNA) where: Base-Base interactions energy: -170.137 where: short stacking energy: -89.574 Base-Backbone interact. energy: -0.712 local terms energy: -94.411018 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -24.707 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: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -259.523026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.523026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.888247 (E_RNA) where: Base-Base interactions energy: -165.467 where: short stacking energy: -94.163 Base-Backbone interact. energy: -0.736 local terms energy: -93.684896 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -26.979 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: 470 Temperature: 1.350000 Total energy: -261.221517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.221517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.682935 (E_RNA) where: Base-Base interactions energy: -166.087 where: short stacking energy: -91.423 Base-Backbone interact. energy: -0.776 local terms energy: -94.820047 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -331.775976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.775976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.037531 (E_RNA) where: Base-Base interactions energy: -211.548 where: short stacking energy: -114.532 Base-Backbone interact. energy: -1.246 local terms energy: -119.243719 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -33.950 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: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -326.364983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.364983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.626173 (E_RNA) where: Base-Base interactions energy: -206.010 where: short stacking energy: -115.403 Base-Backbone interact. energy: 0.250 local terms energy: -120.866347 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -305.961071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.961071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.230302 (E_RNA) where: Base-Base interactions energy: -195.039 where: short stacking energy: -113.158 Base-Backbone interact. energy: -0.020 local terms energy: -111.171552 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -30.258 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: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -307.718672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.718672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.963293 (E_RNA) where: Base-Base interactions energy: -196.015 where: short stacking energy: -113.315 Base-Backbone interact. energy: -1.377 local terms energy: -110.570866 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -30.126 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: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -283.164002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.164002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.384641 (E_RNA) where: Base-Base interactions energy: -185.209 where: short stacking energy: -93.261 Base-Backbone interact. energy: -0.459 local terms energy: -97.717207 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -17.474 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: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -280.312613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.312613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.725982 (E_RNA) where: Base-Base interactions energy: -183.225 where: short stacking energy: -108.467 Base-Backbone interact. energy: -0.406 local terms energy: -97.094799 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -28.052 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: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -274.635114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.635114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.831738 (E_RNA) where: Base-Base interactions energy: -182.739 where: short stacking energy: -90.489 Base-Backbone interact. energy: -0.848 local terms energy: -91.244811 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -275.249904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.249904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.763127 (E_RNA) where: Base-Base interactions energy: -182.271 where: short stacking energy: -103.759 Base-Backbone interact. energy: -0.330 local terms energy: -93.161299 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -25.546 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: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -258.437021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.437021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.815182 (E_RNA) where: Base-Base interactions energy: -168.187 where: short stacking energy: -81.894 Base-Backbone interact. energy: -1.027 local terms energy: -89.601553 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -243.243996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.243996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.817921 (E_RNA) where: Base-Base interactions energy: -154.931 where: short stacking energy: -77.891 Base-Backbone interact. energy: -0.574 local terms energy: -88.313087 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -22.267 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: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -315.684609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.684609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.055985 (E_RNA) where: Base-Base interactions energy: -205.100 where: short stacking energy: -119.958 Base-Backbone interact. energy: -0.166 local terms energy: -110.789907 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -32.697 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: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -308.980326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.980326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.105089 (E_RNA) where: Base-Base interactions energy: -193.569 where: short stacking energy: -101.880 Base-Backbone interact. energy: -2.020 local terms energy: -113.515999 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -28.214 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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -310.196749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.196749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.327785 (E_RNA) where: Base-Base interactions energy: -200.499 where: short stacking energy: -116.117 Base-Backbone interact. energy: -0.334 local terms energy: -109.494651 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -31.953 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: 472 Temperature: 1.050000 Total energy: -299.877621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.877621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.177023 (E_RNA) where: Base-Base interactions energy: -196.036 where: short stacking energy: -109.522 Base-Backbone interact. energy: -0.365 local terms energy: -103.776532 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -283.442224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.442224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.620382 (E_RNA) where: Base-Base interactions energy: -179.392 where: short stacking energy: -95.084 Base-Backbone interact. energy: -0.019 local terms energy: -104.209410 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -284.041537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.041537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.058197 (E_RNA) where: Base-Base interactions energy: -186.369 where: short stacking energy: -111.218 Base-Backbone interact. energy: -0.221 local terms energy: -97.467728 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -27.465 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: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -271.313877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.313877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.681194 (E_RNA) where: Base-Base interactions energy: -180.816 where: short stacking energy: -101.131 Base-Backbone interact. energy: -0.133 local terms energy: -90.732393 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -274.177895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.177895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.317395 (E_RNA) where: Base-Base interactions energy: -178.502 where: short stacking energy: -93.156 Base-Backbone interact. energy: -0.278 local terms energy: -95.538308 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -23.871 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: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -263.250318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.250318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.494130 (E_RNA) where: Base-Base interactions energy: -174.098 where: short stacking energy: -88.084 Base-Backbone interact. energy: 0.823 local terms energy: -90.219596 where: bonds (distance) C4'-P energy: -10.001 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -254.083114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.083114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.230016 (E_RNA) where: Base-Base interactions energy: -160.641 where: short stacking energy: -84.112 Base-Backbone interact. energy: 0.199 local terms energy: -93.788329 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -325.726340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.726340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.776814 (E_RNA) where: Base-Base interactions energy: -208.171 where: short stacking energy: -120.002 Base-Backbone interact. energy: -0.613 local terms energy: -116.992888 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -319.639593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.639593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.782676 (E_RNA) where: Base-Base interactions energy: -208.614 where: short stacking energy: -113.565 Base-Backbone interact. energy: -0.657 local terms energy: -110.511428 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -302.446941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.446941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.629619 (E_RNA) where: Base-Base interactions energy: -197.157 where: short stacking energy: -107.281 Base-Backbone interact. energy: -0.490 local terms energy: -104.982633 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -27.974 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: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -288.191798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.191798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.385422 (E_RNA) where: Base-Base interactions energy: -189.508 where: short stacking energy: -104.186 Base-Backbone interact. energy: -0.380 local terms energy: -98.498044 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -28.618 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: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -288.384933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.384933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.758416 (E_RNA) where: Base-Base interactions energy: -186.646 where: short stacking energy: -101.431 Base-Backbone interact. energy: -1.499 local terms energy: -100.613501 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -29.045 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: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -281.926841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.926841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.237933 (E_RNA) where: Base-Base interactions energy: -178.433 where: short stacking energy: -99.780 Base-Backbone interact. energy: 0.424 local terms energy: -104.229832 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -27.038 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: 473 Temperature: 1.200000 Total energy: -262.725931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.725931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.492613 (E_RNA) where: Base-Base interactions energy: -177.099 where: short stacking energy: -100.244 Base-Backbone interact. energy: -0.388 local terms energy: -86.006077 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -267.702178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.702178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.016146 (E_RNA) where: Base-Base interactions energy: -171.150 where: short stacking energy: -91.012 Base-Backbone interact. energy: -1.181 local terms energy: -95.684983 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -241.936650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.936650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.504191 (E_RNA) where: Base-Base interactions energy: -152.177 where: short stacking energy: -76.238 Base-Backbone interact. energy: -0.181 local terms energy: -90.146137 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -17.268 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: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -243.455373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.455373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.592462 (E_RNA) where: Base-Base interactions energy: -155.933 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.118 local terms energy: -87.541564 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -322.533023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.533023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.630593 (E_RNA) where: Base-Base interactions energy: -211.132 where: short stacking energy: -119.963 Base-Backbone interact. energy: -0.240 local terms energy: -111.258466 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -30.981 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: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -314.194362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.194362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.288188 (E_RNA) where: Base-Base interactions energy: -206.554 where: short stacking energy: -113.557 Base-Backbone interact. energy: -1.101 local terms energy: -106.633134 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -29.696 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: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -306.471881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.471881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.957410 (E_RNA) where: Base-Base interactions energy: -195.050 where: short stacking energy: -113.272 Base-Backbone interact. energy: -0.335 local terms energy: -111.572258 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -296.326404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.326404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.777905 (E_RNA) where: Base-Base interactions energy: -197.325 where: short stacking energy: -105.191 Base-Backbone interact. energy: -0.169 local terms energy: -99.283969 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -288.539104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.539104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.539104 (E_RNA) where: Base-Base interactions energy: -189.158 where: short stacking energy: -102.828 Base-Backbone interact. energy: -0.801 local terms energy: -98.579802 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -273.445222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.445222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.483615 (E_RNA) where: Base-Base interactions energy: -176.807 where: short stacking energy: -94.031 Base-Backbone interact. energy: 1.749 local terms energy: -101.426281 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -277.423688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.423688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.476679 (E_RNA) where: Base-Base interactions energy: -184.637 where: short stacking energy: -98.228 Base-Backbone interact. energy: -0.008 local terms energy: -92.831122 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -268.860042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.860042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.979023 (E_RNA) where: Base-Base interactions energy: -177.486 where: short stacking energy: -93.847 Base-Backbone interact. energy: -0.467 local terms energy: -92.025169 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -245.606192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.606192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.969375 (E_RNA) where: Base-Base interactions energy: -154.449 where: short stacking energy: -82.337 Base-Backbone interact. energy: -0.234 local terms energy: -91.286095 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -258.897705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.897705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.478140 (E_RNA) where: Base-Base interactions energy: -168.398 where: short stacking energy: -98.286 Base-Backbone interact. energy: -0.745 local terms energy: -90.335043 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -26.907 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: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -323.726674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.726674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.764557 (E_RNA) where: Base-Base interactions energy: -208.653 where: short stacking energy: -121.662 Base-Backbone interact. energy: -0.400 local terms energy: -114.711766 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -30.116 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: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -308.105430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.105430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.217797 (E_RNA) where: Base-Base interactions energy: -199.264 where: short stacking energy: -106.584 Base-Backbone interact. energy: -0.444 local terms energy: -108.509745 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -25.508 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: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -301.832698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.832698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.152650 (E_RNA) where: Base-Base interactions energy: -200.794 where: short stacking energy: -96.495 Base-Backbone interact. energy: -1.442 local terms energy: -99.916899 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -293.920944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.920944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.986043 (E_RNA) where: Base-Base interactions energy: -196.061 where: short stacking energy: -102.755 Base-Backbone interact. energy: -1.988 local terms energy: -95.937147 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -296.415666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.415666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.480626 (E_RNA) where: Base-Base interactions energy: -194.181 where: short stacking energy: -114.603 Base-Backbone interact. energy: -0.022 local terms energy: -102.277425 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -29.232 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: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -275.960312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.960312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.982002 (E_RNA) where: Base-Base interactions energy: -184.725 where: short stacking energy: -98.847 Base-Backbone interact. energy: -1.215 local terms energy: -90.041774 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -24.298 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: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -272.598405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.598405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.719678 (E_RNA) where: Base-Base interactions energy: -170.726 where: short stacking energy: -85.438 Base-Backbone interact. energy: -2.996 local terms energy: -102.997346 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -268.180671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.180671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.572365 (E_RNA) where: Base-Base interactions energy: -171.650 where: short stacking energy: -93.623 Base-Backbone interact. energy: -0.062 local terms energy: -96.860506 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -21.923 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: 475 Temperature: 1.300000 Total energy: -235.559037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.559037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.761733 (E_RNA) where: Base-Base interactions energy: -155.513 where: short stacking energy: -90.644 Base-Backbone interact. energy: -0.466 local terms energy: -79.782400 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -11.635 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -243.128311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.128311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.971676 (E_RNA) where: Base-Base interactions energy: -169.389 where: short stacking energy: -95.341 Base-Backbone interact. energy: 0.640 local terms energy: -75.221948 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -4.782 tors. eta vs tors. theta energy: -21.988 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: 476 Temperature: 0.900000 Total energy: -303.942826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.942826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.188407 (E_RNA) where: Base-Base interactions energy: -191.948 where: short stacking energy: -106.790 Base-Backbone interact. energy: -0.628 local terms energy: -111.612427 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -27.986 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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -319.601760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.601760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.890161 (E_RNA) where: Base-Base interactions energy: -208.094 where: short stacking energy: -116.184 Base-Backbone interact. energy: -1.317 local terms energy: -110.478633 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -314.459077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.459077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.500543 (E_RNA) where: Base-Base interactions energy: -207.044 where: short stacking energy: -109.621 Base-Backbone interact. energy: -2.240 local terms energy: -105.216382 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -24.461 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: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -306.849784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.849784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.996143 (E_RNA) where: Base-Base interactions energy: -201.949 where: short stacking energy: -117.726 Base-Backbone interact. energy: -0.014 local terms energy: -105.033294 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -29.779 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: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -287.774106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.774106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.882079 (E_RNA) where: Base-Base interactions energy: -184.229 where: short stacking energy: -101.859 Base-Backbone interact. energy: -1.040 local terms energy: -102.613254 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -273.520114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.520114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.716139 (E_RNA) where: Base-Base interactions energy: -177.954 where: short stacking energy: -91.989 Base-Backbone interact. energy: -1.401 local terms energy: -94.360995 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -264.165657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.165657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.398337 (E_RNA) where: Base-Base interactions energy: -175.502 where: short stacking energy: -88.689 Base-Backbone interact. energy: -0.385 local terms energy: -92.511857 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 4.233 (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: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -268.692022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.692022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.843120 (E_RNA) where: Base-Base interactions energy: -175.279 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.005 local terms energy: -93.559284 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -262.203014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.203014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.675105 (E_RNA) where: Base-Base interactions energy: -168.111 where: short stacking energy: -87.098 Base-Backbone interact. energy: -0.552 local terms energy: -95.011441 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -246.037335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.037335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.037335 (E_RNA) where: Base-Base interactions energy: -172.966 where: short stacking energy: -86.531 Base-Backbone interact. energy: -0.169 local terms energy: -72.902048 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -325.895323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.895323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.924346 (E_RNA) where: Base-Base interactions energy: -211.088 where: short stacking energy: -119.731 Base-Backbone interact. energy: -0.021 local terms energy: -114.814740 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -326.416975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.416975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.685063 (E_RNA) where: Base-Base interactions energy: -218.725 where: short stacking energy: -112.361 Base-Backbone interact. energy: -1.311 local terms energy: -106.649007 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -29.111 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -308.662859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.662859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.907636 (E_RNA) where: Base-Base interactions energy: -202.308 where: short stacking energy: -111.948 Base-Backbone interact. energy: -1.063 local terms energy: -105.536287 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -296.522066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.522066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.101649 (E_RNA) where: Base-Base interactions energy: -194.212 where: short stacking energy: -106.771 Base-Backbone interact. energy: -0.351 local terms energy: -102.538614 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -32.301 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: 477 Temperature: 1.100000 Total energy: -291.635351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.635351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.765957 (E_RNA) where: Base-Base interactions energy: -196.682 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.116 local terms energy: -94.968318 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -283.281020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.281020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.837416 (E_RNA) where: Base-Base interactions energy: -188.686 where: short stacking energy: -108.765 Base-Backbone interact. energy: -0.137 local terms energy: -95.014464 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -281.587557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.587557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.733568 (E_RNA) where: Base-Base interactions energy: -184.142 where: short stacking energy: -99.953 Base-Backbone interact. energy: -0.278 local terms energy: -97.313619 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -27.013 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: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -260.295410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.295410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.899532 (E_RNA) where: Base-Base interactions energy: -181.732 where: short stacking energy: -89.642 Base-Backbone interact. energy: -0.784 local terms energy: -78.382980 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -251.608326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.608326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.367171 (E_RNA) where: Base-Base interactions energy: -170.461 where: short stacking energy: -99.314 Base-Backbone interact. energy: -0.261 local terms energy: -81.645568 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -23.215 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: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -253.188538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.188538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.971211 (E_RNA) where: Base-Base interactions energy: -171.015 where: short stacking energy: -89.008 Base-Backbone interact. energy: -0.286 local terms energy: -82.670405 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -339.216598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.216598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.354245 (E_RNA) where: Base-Base interactions energy: -221.628 where: short stacking energy: -123.943 Base-Backbone interact. energy: -1.421 local terms energy: -116.305445 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -31.204 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: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -322.486576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.486576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.486576 (E_RNA) where: Base-Base interactions energy: -206.892 where: short stacking energy: -121.677 Base-Backbone interact. energy: -0.008 local terms energy: -115.585627 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -35.019 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: 478 Temperature: 1.000000 Total energy: -299.523211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.523211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.199794 (E_RNA) where: Base-Base interactions energy: -197.807 where: short stacking energy: -117.655 Base-Backbone interact. energy: -0.449 local terms energy: -101.943277 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -307.464658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.464658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.979883 (E_RNA) where: Base-Base interactions energy: -200.726 where: short stacking energy: -107.999 Base-Backbone interact. energy: -0.171 local terms energy: -107.082251 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -33.170 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: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -292.449821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.449821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.977470 (E_RNA) where: Base-Base interactions energy: -188.154 where: short stacking energy: -100.913 Base-Backbone interact. energy: -0.298 local terms energy: -104.525352 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -28.362 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: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -270.429569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.429569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.455892 (E_RNA) where: Base-Base interactions energy: -180.640 where: short stacking energy: -105.846 Base-Backbone interact. energy: -0.240 local terms energy: -89.575827 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -24.081 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: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -260.896956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.896956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.238042 (E_RNA) where: Base-Base interactions energy: -169.397 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.274 local terms energy: -91.566632 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -22.612 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: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -290.070043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.070043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.188910 (E_RNA) where: Base-Base interactions energy: -192.354 where: short stacking energy: -111.230 Base-Backbone interact. energy: -0.078 local terms energy: -97.756695 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -29.812 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: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -252.546716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.546716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.199576 (E_RNA) where: Base-Base interactions energy: -162.638 where: short stacking energy: -86.539 Base-Backbone interact. energy: -0.704 local terms energy: -89.857721 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -23.616 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: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -242.881500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.881500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.701721 (E_RNA) where: Base-Base interactions energy: -154.245 where: short stacking energy: -85.658 Base-Backbone interact. energy: -0.205 local terms energy: -89.250999 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -21.011 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: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -346.208043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.208043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.354571 (E_RNA) where: Base-Base interactions energy: -224.769 where: short stacking energy: -118.297 Base-Backbone interact. energy: -1.309 local terms energy: -120.276861 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -303.200475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.200475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.538842 (E_RNA) where: Base-Base interactions energy: -189.027 where: short stacking energy: -103.456 Base-Backbone interact. energy: -0.210 local terms energy: -114.301133 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -30.223 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: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -315.335132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.335132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.559447 (E_RNA) where: Base-Base interactions energy: -206.169 where: short stacking energy: -123.318 Base-Backbone interact. energy: -0.173 local terms energy: -109.216846 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -32.695 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: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -316.857639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.857639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.096019 (E_RNA) where: Base-Base interactions energy: -206.244 where: short stacking energy: -121.733 Base-Backbone interact. energy: -0.036 local terms energy: -110.815698 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -31.125 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: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -296.142917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.142917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.448136 (E_RNA) where: Base-Base interactions energy: -183.453 where: short stacking energy: -90.954 Base-Backbone interact. energy: -1.064 local terms energy: -111.930708 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -26.699 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: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -290.118205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.118205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.923616 (E_RNA) where: Base-Base interactions energy: -179.076 where: short stacking energy: -103.732 Base-Backbone interact. energy: 2.481 local terms energy: -114.328498 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -268.336902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.336902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.537415 (E_RNA) where: Base-Base interactions energy: -175.824 where: short stacking energy: -93.012 Base-Backbone interact. energy: -1.319 local terms energy: -91.395023 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -269.794003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.794003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.303516 (E_RNA) where: Base-Base interactions energy: -175.620 where: short stacking energy: -98.398 Base-Backbone interact. energy: -1.748 local terms energy: -92.935939 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -265.660469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.660469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.880311 (E_RNA) where: Base-Base interactions energy: -177.705 where: short stacking energy: -101.021 Base-Backbone interact. energy: -0.065 local terms energy: -88.110242 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -24.848 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: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -250.561467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.561467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.919623 (E_RNA) where: Base-Base interactions energy: -174.355 where: short stacking energy: -92.257 Base-Backbone interact. energy: -0.952 local terms energy: -75.612681 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -6.803 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -335.645515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.645515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.722248 (E_RNA) where: Base-Base interactions energy: -226.249 where: short stacking energy: -118.773 Base-Backbone interact. energy: -0.585 local terms energy: -108.888368 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -27.606 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -314.309461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.309461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.350857 (E_RNA) where: Base-Base interactions energy: -206.973 where: short stacking energy: -116.976 Base-Backbone interact. energy: -0.028 local terms energy: -107.349538 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -311.233229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.233229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.456599 (E_RNA) where: Base-Base interactions energy: -198.226 where: short stacking energy: -111.259 Base-Backbone interact. energy: -1.082 local terms energy: -112.149017 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -30.522 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: 480 Temperature: 1.050000 Total energy: -288.945038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.945038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.226800 (E_RNA) where: Base-Base interactions energy: -190.145 where: short stacking energy: -103.651 Base-Backbone interact. energy: -0.099 local terms energy: -98.983091 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -284.355790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.355790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.614308 (E_RNA) where: Base-Base interactions energy: -178.510 where: short stacking energy: -101.210 Base-Backbone interact. energy: -0.548 local terms energy: -105.555817 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -278.922239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.922239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.092690 (E_RNA) where: Base-Base interactions energy: -177.757 where: short stacking energy: -100.746 Base-Backbone interact. energy: -0.324 local terms energy: -101.012315 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -273.715633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.715633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.191064 (E_RNA) where: Base-Base interactions energy: -183.174 where: short stacking energy: -92.449 Base-Backbone interact. energy: 0.995 local terms energy: -94.011690 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -271.331517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.331517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.590117 (E_RNA) where: Base-Base interactions energy: -177.663 where: short stacking energy: -90.407 Base-Backbone interact. energy: -0.188 local terms energy: -93.738690 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -254.746484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.746484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.273690 (E_RNA) where: Base-Base interactions energy: -165.401 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.732 local terms energy: -89.140288 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -255.712386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.712386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.024052 (E_RNA) where: Base-Base interactions energy: -164.282 where: short stacking energy: -83.625 Base-Backbone interact. energy: 0.952 local terms energy: -92.694347 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -23.422 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: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -333.860009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.860009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.884962 (E_RNA) where: Base-Base interactions energy: -224.577 where: short stacking energy: -111.838 Base-Backbone interact. energy: -0.894 local terms energy: -108.414594 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -313.749107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.749107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.996432 (E_RNA) where: Base-Base interactions energy: -200.451 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.306 local terms energy: -113.239910 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -304.146651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.146651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.396564 (E_RNA) where: Base-Base interactions energy: -197.530 where: short stacking energy: -102.811 Base-Backbone interact. energy: -0.968 local terms energy: -105.898332 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -284.102701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.102701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.572966 (E_RNA) where: Base-Base interactions energy: -182.821 where: short stacking energy: -103.161 Base-Backbone interact. energy: -1.589 local terms energy: -100.162572 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -298.736182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.736182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.033963 (E_RNA) where: Base-Base interactions energy: -196.751 where: short stacking energy: -117.421 Base-Backbone interact. energy: -0.043 local terms energy: -102.240012 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -25.286 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -284.813177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.813177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.131788 (E_RNA) where: Base-Base interactions energy: -188.353 where: short stacking energy: -105.069 Base-Backbone interact. energy: -1.136 local terms energy: -95.642782 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -25.233 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: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -286.204084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.204084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.733448 (E_RNA) where: Base-Base interactions energy: -187.024 where: short stacking energy: -98.266 Base-Backbone interact. energy: -0.091 local terms energy: -99.618707 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -27.431 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: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -271.926082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.926082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.926082 (E_RNA) where: Base-Base interactions energy: -171.832 where: short stacking energy: -88.001 Base-Backbone interact. energy: -0.311 local terms energy: -99.782538 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -251.802385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.802385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.010019 (E_RNA) where: Base-Base interactions energy: -161.867 where: short stacking energy: -81.444 Base-Backbone interact. energy: -0.032 local terms energy: -90.110281 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -239.828003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.828003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.134140 (E_RNA) where: Base-Base interactions energy: -159.080 where: short stacking energy: -77.380 Base-Backbone interact. energy: -0.146 local terms energy: -80.907830 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -323.947251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.947251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.410174 (E_RNA) where: Base-Base interactions energy: -205.541 where: short stacking energy: -113.831 Base-Backbone interact. energy: -0.574 local terms energy: -118.296064 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -32.267 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: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -320.876530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.876530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.972050 (E_RNA) where: Base-Base interactions energy: -217.931 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.467 local terms energy: -102.573306 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -29.150 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: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -305.009407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.009407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.311639 (E_RNA) where: Base-Base interactions energy: -192.768 where: short stacking energy: -105.821 Base-Backbone interact. energy: -0.774 local terms energy: -111.769252 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -276.806444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.806444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.884539 (E_RNA) where: Base-Base interactions energy: -186.054 where: short stacking energy: -103.404 Base-Backbone interact. energy: 0.545 local terms energy: -91.375292 where: bonds (distance) C4'-P energy: -9.049 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -297.199618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.199618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.426366 (E_RNA) where: Base-Base interactions energy: -192.359 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.090 local terms energy: -104.976678 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -276.102751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.102751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.194632 (E_RNA) where: Base-Base interactions energy: -182.799 where: short stacking energy: -102.819 Base-Backbone interact. energy: -0.123 local terms energy: -93.272006 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -278.106477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.106477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.242288 (E_RNA) where: Base-Base interactions energy: -180.212 where: short stacking energy: -93.594 Base-Backbone interact. energy: -0.952 local terms energy: -97.078581 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -26.795 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: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -261.503526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.503526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.113576 (E_RNA) where: Base-Base interactions energy: -176.800 where: short stacking energy: -99.486 Base-Backbone interact. energy: -0.393 local terms energy: -84.920423 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -24.322 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: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -248.833425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.833425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.998910 (E_RNA) where: Base-Base interactions energy: -168.045 where: short stacking energy: -92.863 Base-Backbone interact. energy: 1.218 local terms energy: -84.171725 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -12.228 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -23.564 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: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -250.230323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.230323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.506708 (E_RNA) where: Base-Base interactions energy: -156.646 where: short stacking energy: -79.893 Base-Backbone interact. energy: -0.010 local terms energy: -93.850452 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -318.406186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.406186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.492501 (E_RNA) where: Base-Base interactions energy: -202.701 where: short stacking energy: -113.428 Base-Backbone interact. energy: -0.004 local terms energy: -115.787130 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -313.170536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.170536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.686890 (E_RNA) where: Base-Base interactions energy: -202.658 where: short stacking energy: -112.759 Base-Backbone interact. energy: -0.942 local terms energy: -110.087659 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -315.632350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.632350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.839220 (E_RNA) where: Base-Base interactions energy: -210.665 where: short stacking energy: -111.353 Base-Backbone interact. energy: 2.429 local terms energy: -107.602968 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -28.842 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: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -300.897861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.897861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.113671 (E_RNA) where: Base-Base interactions energy: -195.022 where: short stacking energy: -112.395 Base-Backbone interact. energy: -1.099 local terms energy: -104.992374 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -30.043 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: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -279.283135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.283135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.438535 (E_RNA) where: Base-Base interactions energy: -187.084 where: short stacking energy: -99.585 Base-Backbone interact. energy: -1.237 local terms energy: -91.117389 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -23.085 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: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -283.284972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.284972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.327821 (E_RNA) where: Base-Base interactions energy: -183.814 where: short stacking energy: -102.382 Base-Backbone interact. energy: -0.339 local terms energy: -99.175251 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -274.257712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.257712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.358543 (E_RNA) where: Base-Base interactions energy: -182.248 where: short stacking energy: -93.326 Base-Backbone interact. energy: -0.731 local terms energy: -91.378901 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -267.011355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.011355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.244290 (E_RNA) where: Base-Base interactions energy: -180.290 where: short stacking energy: -98.172 Base-Backbone interact. energy: -0.023 local terms energy: -86.931799 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -248.738054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.738054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.149478 (E_RNA) where: Base-Base interactions energy: -168.889 where: short stacking energy: -88.807 Base-Backbone interact. energy: 0.459 local terms energy: -80.719344 where: bonds (distance) C4'-P energy: -8.146 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -25.384 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: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -249.353594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.353594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.714603 (E_RNA) where: Base-Base interactions energy: -159.339 where: short stacking energy: -87.335 Base-Backbone interact. energy: -0.175 local terms energy: -90.199641 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -307.723746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.723746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.735057 (E_RNA) where: Base-Base interactions energy: -205.497 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.313 local terms energy: -101.924799 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -313.030124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.030124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.076267 (E_RNA) where: Base-Base interactions energy: -200.672 where: short stacking energy: -110.847 Base-Backbone interact. energy: -0.105 local terms energy: -112.298833 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -306.226250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.226250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.227476 (E_RNA) where: Base-Base interactions energy: -197.816 where: short stacking energy: -105.206 Base-Backbone interact. energy: -0.495 local terms energy: -107.915874 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -292.217200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.217200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.278308 (E_RNA) where: Base-Base interactions energy: -192.527 where: short stacking energy: -107.101 Base-Backbone interact. energy: -1.169 local terms energy: -98.581923 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -291.353816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.353816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.664084 (E_RNA) where: Base-Base interactions energy: -190.617 where: short stacking energy: -111.239 Base-Backbone interact. energy: -0.378 local terms energy: -100.669192 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -281.332022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.332022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.530738 (E_RNA) where: Base-Base interactions energy: -185.813 where: short stacking energy: -97.886 Base-Backbone interact. energy: -0.184 local terms energy: -95.533748 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -23.695 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: 484 Temperature: 1.200000 Total energy: -267.123530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.123530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.160960 (E_RNA) where: Base-Base interactions energy: -174.541 where: short stacking energy: -93.624 Base-Backbone interact. energy: -0.004 local terms energy: -92.616818 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -264.001737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.001737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.225292 (E_RNA) where: Base-Base interactions energy: -170.364 where: short stacking energy: -84.102 Base-Backbone interact. energy: -0.882 local terms energy: -92.979265 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -258.375457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.375457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.669143 (E_RNA) where: Base-Base interactions energy: -174.156 where: short stacking energy: -96.620 Base-Backbone interact. energy: 1.505 local terms energy: -86.018504 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -246.364082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.364082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.583261 (E_RNA) where: Base-Base interactions energy: -160.612 where: short stacking energy: -79.647 Base-Backbone interact. energy: -0.219 local terms energy: -85.752273 where: bonds (distance) C4'-P energy: -10.087 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -323.458988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.458988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.511808 (E_RNA) where: Base-Base interactions energy: -205.994 where: short stacking energy: -115.834 Base-Backbone interact. energy: -0.414 local terms energy: -117.103488 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -302.696179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.696179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.628777 (E_RNA) where: Base-Base interactions energy: -192.062 where: short stacking energy: -108.313 Base-Backbone interact. energy: -0.901 local terms energy: -111.665765 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -312.451631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.451631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.673414 (E_RNA) where: Base-Base interactions energy: -203.153 where: short stacking energy: -117.903 Base-Backbone interact. energy: -0.289 local terms energy: -109.231485 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -33.716 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: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -310.923523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.923523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.984262 (E_RNA) where: Base-Base interactions energy: -204.348 where: short stacking energy: -105.777 Base-Backbone interact. energy: -0.133 local terms energy: -106.503339 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -306.859995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.859995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.943050 (E_RNA) where: Base-Base interactions energy: -197.876 where: short stacking energy: -110.019 Base-Backbone interact. energy: -1.897 local terms energy: -107.170373 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -28.386 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: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -277.967169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.967169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.036874 (E_RNA) where: Base-Base interactions energy: -192.207 where: short stacking energy: -107.070 Base-Backbone interact. energy: 0.548 local terms energy: -86.376934 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -22.914 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: 485 Temperature: 1.200000 Total energy: -276.641817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.641817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.973035 (E_RNA) where: Base-Base interactions energy: -182.678 where: short stacking energy: -100.834 Base-Backbone interact. energy: -0.559 local terms energy: -93.736197 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -21.971 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: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -270.948866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.948866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.198674 (E_RNA) where: Base-Base interactions energy: -168.028 where: short stacking energy: -85.206 Base-Backbone interact. energy: -0.166 local terms energy: -103.005353 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -264.209287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.209287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.783512 (E_RNA) where: Base-Base interactions energy: -179.579 where: short stacking energy: -101.928 Base-Backbone interact. energy: -0.492 local terms energy: -84.712628 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -257.877859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.877859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.127665 (E_RNA) where: Base-Base interactions energy: -167.808 where: short stacking energy: -89.216 Base-Backbone interact. energy: -0.212 local terms energy: -90.107794 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -24.419 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: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -318.244362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.244362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.330796 (E_RNA) where: Base-Base interactions energy: -196.021 where: short stacking energy: -110.609 Base-Backbone interact. energy: -0.086 local terms energy: -122.223777 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -307.503426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.503426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.851629 (E_RNA) where: Base-Base interactions energy: -200.903 where: short stacking energy: -120.111 Base-Backbone interact. energy: -0.240 local terms energy: -109.708831 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -312.546825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.546825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.731357 (E_RNA) where: Base-Base interactions energy: -199.306 where: short stacking energy: -114.516 Base-Backbone interact. energy: -0.489 local terms energy: -112.935741 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -30.140 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: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -302.927450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.927450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.018406 (E_RNA) where: Base-Base interactions energy: -197.259 where: short stacking energy: -116.788 Base-Backbone interact. energy: -0.005 local terms energy: -105.755243 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -293.949782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.949782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.037242 (E_RNA) where: Base-Base interactions energy: -194.393 where: short stacking energy: -105.377 Base-Backbone interact. energy: -0.069 local terms energy: -99.575148 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -297.651637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.651637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.758796 (E_RNA) where: Base-Base interactions energy: -192.294 where: short stacking energy: -106.894 Base-Backbone interact. energy: -1.084 local terms energy: -104.380255 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -265.252299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.252299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.495389 (E_RNA) where: Base-Base interactions energy: -172.386 where: short stacking energy: -92.333 Base-Backbone interact. energy: -0.110 local terms energy: -92.999569 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -278.389309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.389309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.527886 (E_RNA) where: Base-Base interactions energy: -184.336 where: short stacking energy: -95.163 Base-Backbone interact. energy: -0.011 local terms energy: -94.180845 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -264.224941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.224941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.797601 (E_RNA) where: Base-Base interactions energy: -168.146 where: short stacking energy: -95.264 Base-Backbone interact. energy: -0.501 local terms energy: -96.150348 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -23.257 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: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -243.609516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.609516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.633683 (E_RNA) where: Base-Base interactions energy: -152.064 where: short stacking energy: -80.836 Base-Backbone interact. energy: -0.140 local terms energy: -92.429084 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -25.147 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -321.071015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.071015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.114064 (E_RNA) where: Base-Base interactions energy: -211.929 where: short stacking energy: -112.112 Base-Backbone interact. energy: -0.337 local terms energy: -108.847753 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -28.492 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: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -314.042950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.042950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.042950 (E_RNA) where: Base-Base interactions energy: -203.763 where: short stacking energy: -114.972 Base-Backbone interact. energy: -0.038 local terms energy: -110.241990 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -29.786 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: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -292.826844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.826844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.256743 (E_RNA) where: Base-Base interactions energy: -195.425 where: short stacking energy: -104.686 Base-Backbone interact. energy: -0.160 local terms energy: -100.672060 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -297.986285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.986285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.232349 (E_RNA) where: Base-Base interactions energy: -187.327 where: short stacking energy: -99.892 Base-Backbone interact. energy: -0.676 local terms energy: -110.229456 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -26.451 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -280.547288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.547288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.600324 (E_RNA) where: Base-Base interactions energy: -181.508 where: short stacking energy: -104.604 Base-Backbone interact. energy: -0.046 local terms energy: -99.046464 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -26.393 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: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -284.473721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.473721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.560221 (E_RNA) where: Base-Base interactions energy: -192.053 where: short stacking energy: -104.742 Base-Backbone interact. energy: -0.010 local terms energy: -92.497156 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -261.258609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.258609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.383638 (E_RNA) where: Base-Base interactions energy: -177.479 where: short stacking energy: -94.943 Base-Backbone interact. energy: 0.056 local terms energy: -83.960855 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -17.495 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: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -262.794569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.794569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.964697 (E_RNA) where: Base-Base interactions energy: -173.880 where: short stacking energy: -95.366 Base-Backbone interact. energy: -0.677 local terms energy: -88.408060 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -249.364515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.364515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.513022 (E_RNA) where: Base-Base interactions energy: -168.587 where: short stacking energy: -83.807 Base-Backbone interact. energy: -0.727 local terms energy: -80.198503 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -245.515344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.515344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.395475 (E_RNA) where: Base-Base interactions energy: -162.501 where: short stacking energy: -91.284 Base-Backbone interact. energy: 0.999 local terms energy: -85.894042 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -327.010530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.010530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.068487 (E_RNA) where: Base-Base interactions energy: -210.719 where: short stacking energy: -121.737 Base-Backbone interact. energy: -1.447 local terms energy: -114.901819 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -32.233 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: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -314.424213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.424213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.579602 (E_RNA) where: Base-Base interactions energy: -204.261 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.050 local terms energy: -110.268676 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -302.805026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.805026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.917509 (E_RNA) where: Base-Base interactions energy: -200.470 where: short stacking energy: -115.389 Base-Backbone interact. energy: -0.766 local terms energy: -101.680723 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -27.597 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: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -293.972014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.972014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.685287 (E_RNA) where: Base-Base interactions energy: -194.066 where: short stacking energy: -106.168 Base-Backbone interact. energy: -0.544 local terms energy: -102.075238 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -280.366642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.366642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.553064 (E_RNA) where: Base-Base interactions energy: -183.653 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.042 local terms energy: -98.858704 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 2.186 (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: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -270.784833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.784833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.887829 (E_RNA) where: Base-Base interactions energy: -179.789 where: short stacking energy: -96.900 Base-Backbone interact. energy: -1.069 local terms energy: -90.030418 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -18.941 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: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -274.250436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.250436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.009091 (E_RNA) where: Base-Base interactions energy: -179.079 where: short stacking energy: -103.611 Base-Backbone interact. energy: -0.255 local terms energy: -95.675024 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -264.721572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.721572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.968882 (E_RNA) where: Base-Base interactions energy: -170.019 where: short stacking energy: -92.720 Base-Backbone interact. energy: -2.012 local terms energy: -92.937962 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -25.998 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: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -260.510711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.510711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.591059 (E_RNA) where: Base-Base interactions energy: -175.099 where: short stacking energy: -92.027 Base-Backbone interact. energy: -0.493 local terms energy: -84.998584 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -259.988435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.988435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.623476 (E_RNA) where: Base-Base interactions energy: -172.978 where: short stacking energy: -99.810 Base-Backbone interact. energy: 0.395 local terms energy: -88.040292 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -323.174293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.174293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.400100 (E_RNA) where: Base-Base interactions energy: -203.237 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.932 local terms energy: -119.231482 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -31.259 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: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -310.849407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.849407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.035143 (E_RNA) where: Base-Base interactions energy: -195.764 where: short stacking energy: -109.442 Base-Backbone interact. energy: -0.246 local terms energy: -115.025077 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -31.726 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: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -301.344425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.344425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.693014 (E_RNA) where: Base-Base interactions energy: -193.401 where: short stacking energy: -111.879 Base-Backbone interact. energy: -0.414 local terms energy: -107.878596 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -26.922 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: 489 Temperature: 1.050000 Total energy: -293.518891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.518891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.219512 (E_RNA) where: Base-Base interactions energy: -185.915 where: short stacking energy: -105.801 Base-Backbone interact. energy: -0.334 local terms energy: -109.970258 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -281.477165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.477165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.453845 (E_RNA) where: Base-Base interactions energy: -188.532 where: short stacking energy: -101.231 Base-Backbone interact. energy: -0.413 local terms energy: -95.508235 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 2.977 (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: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -286.589007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.589007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.853240 (E_RNA) where: Base-Base interactions energy: -182.535 where: short stacking energy: -102.263 Base-Backbone interact. energy: -1.070 local terms energy: -103.248097 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -272.857405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.857405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.916038 (E_RNA) where: Base-Base interactions energy: -176.324 where: short stacking energy: -88.320 Base-Backbone interact. energy: -0.535 local terms energy: -96.056483 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -258.579025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.579025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.773446 (E_RNA) where: Base-Base interactions energy: -171.922 where: short stacking energy: -80.225 Base-Backbone interact. energy: -0.812 local terms energy: -86.039932 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -258.762879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.762879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.172654 (E_RNA) where: Base-Base interactions energy: -173.656 where: short stacking energy: -81.541 Base-Backbone interact. energy: -1.506 local terms energy: -84.009969 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -245.849800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.849800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.971447 (E_RNA) where: Base-Base interactions energy: -159.493 where: short stacking energy: -81.746 Base-Backbone interact. energy: -1.048 local terms energy: -85.430006 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -321.821592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.821592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.181900 (E_RNA) where: Base-Base interactions energy: -207.285 where: short stacking energy: -125.333 Base-Backbone interact. energy: -0.800 local terms energy: -114.097631 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -314.576549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.576549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.788654 (E_RNA) where: Base-Base interactions energy: -200.633 where: short stacking energy: -116.301 Base-Backbone interact. energy: -0.394 local terms energy: -113.761752 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -31.432 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: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -303.449586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.449586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.327260 (E_RNA) where: Base-Base interactions energy: -188.114 where: short stacking energy: -111.557 Base-Backbone interact. energy: -0.288 local terms energy: -117.924627 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -299.091866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.091866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.589080 (E_RNA) where: Base-Base interactions energy: -187.318 where: short stacking energy: -102.664 Base-Backbone interact. energy: -1.697 local terms energy: -110.574180 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -27.700 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: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -298.147529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.147529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.924232 (E_RNA) where: Base-Base interactions energy: -194.256 where: short stacking energy: -105.148 Base-Backbone interact. energy: -1.354 local terms energy: -103.314275 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -280.832073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.832073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.848162 (E_RNA) where: Base-Base interactions energy: -188.155 where: short stacking energy: -92.490 Base-Backbone interact. energy: -0.187 local terms energy: -95.506391 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -267.639867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.639867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.830088 (E_RNA) where: Base-Base interactions energy: -177.009 where: short stacking energy: -96.728 Base-Backbone interact. energy: -0.051 local terms energy: -90.770494 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -272.436501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.436501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.860256 (E_RNA) where: Base-Base interactions energy: -179.214 where: short stacking energy: -96.294 Base-Backbone interact. energy: 0.600 local terms energy: -94.245880 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -262.794014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.794014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.092059 (E_RNA) where: Base-Base interactions energy: -168.422 where: short stacking energy: -93.160 Base-Backbone interact. energy: -1.266 local terms energy: -93.404042 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -194.128413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.128413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.821364 (E_RNA) where: Base-Base interactions energy: -139.213 where: short stacking energy: -60.613 Base-Backbone interact. energy: -0.274 local terms energy: -55.334807 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -9.058 flat angles P-C4'-P energy: -3.146 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -324.351736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.351736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.529894 (E_RNA) where: Base-Base interactions energy: -205.542 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.256 local terms energy: -118.731674 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -301.038627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.038627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.081592 (E_RNA) where: Base-Base interactions energy: -199.096 where: short stacking energy: -111.274 Base-Backbone interact. energy: -0.033 local terms energy: -101.952075 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -29.878 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: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -309.482540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.482540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.591091 (E_RNA) where: Base-Base interactions energy: -210.200 where: short stacking energy: -115.286 Base-Backbone interact. energy: -1.492 local terms energy: -102.899238 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -288.689776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.689776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.054029 (E_RNA) where: Base-Base interactions energy: -184.688 where: short stacking energy: -104.734 Base-Backbone interact. energy: -0.733 local terms energy: -103.632808 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -279.188685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.188685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.279390 (E_RNA) where: Base-Base interactions energy: -184.741 where: short stacking energy: -105.653 Base-Backbone interact. energy: -0.328 local terms energy: -94.210276 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -25.616 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: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -277.633091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.633091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.837520 (E_RNA) where: Base-Base interactions energy: -186.414 where: short stacking energy: -101.224 Base-Backbone interact. energy: 0.819 local terms energy: -95.242954 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 3.204 (S_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: 491 Temperature: 1.200000 Total energy: -276.313166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.313166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.494736 (E_RNA) where: Base-Base interactions energy: -177.446 where: short stacking energy: -98.686 Base-Backbone interact. energy: -0.861 local terms energy: -98.188088 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -24.503 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: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -274.825072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.825072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.927724 (E_RNA) where: Base-Base interactions energy: -176.292 where: short stacking energy: -94.524 Base-Backbone interact. energy: -0.391 local terms energy: -98.244338 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -252.801330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.801330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.883223 (E_RNA) where: Base-Base interactions energy: -165.993 where: short stacking energy: -73.710 Base-Backbone interact. energy: -0.345 local terms energy: -86.545341 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -211.617183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.617183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.232126 (E_RNA) where: Base-Base interactions energy: -147.899 where: short stacking energy: -83.774 Base-Backbone interact. energy: -0.200 local terms energy: -67.132625 where: bonds (distance) C4'-P energy: -7.603 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -317.136617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.136617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.346235 (E_RNA) where: Base-Base interactions energy: -208.127 where: short stacking energy: -118.858 Base-Backbone interact. energy: -0.792 local terms energy: -108.426665 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -32.306 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: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -307.295998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.295998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.691243 (E_RNA) where: Base-Base interactions energy: -200.294 where: short stacking energy: -117.204 Base-Backbone interact. energy: -0.783 local terms energy: -106.614563 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -307.254500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.254500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.593080 (E_RNA) where: Base-Base interactions energy: -202.102 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.725 local terms energy: -109.765890 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -295.131061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.131061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.257022 (E_RNA) where: Base-Base interactions energy: -192.594 where: short stacking energy: -106.354 Base-Backbone interact. energy: -1.729 local terms energy: -100.934555 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -286.778510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.778510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.965099 (E_RNA) where: Base-Base interactions energy: -192.725 where: short stacking energy: -97.012 Base-Backbone interact. energy: -0.790 local terms energy: -93.450199 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -21.834 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: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -278.002581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.002581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.006592 (E_RNA) where: Base-Base interactions energy: -186.676 where: short stacking energy: -96.931 Base-Backbone interact. energy: -0.040 local terms energy: -91.290215 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -26.883 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: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -272.065902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.065902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.252892 (E_RNA) where: Base-Base interactions energy: -171.416 where: short stacking energy: -89.868 Base-Backbone interact. energy: -0.284 local terms energy: -100.552920 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -20.428 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: 492 Temperature: 1.250000 Total energy: -272.263748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.263748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.313294 (E_RNA) where: Base-Base interactions energy: -179.473 where: short stacking energy: -97.086 Base-Backbone interact. energy: -0.758 local terms energy: -92.081610 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -232.683577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.683577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.928627 (E_RNA) where: Base-Base interactions energy: -166.239 where: short stacking energy: -90.271 Base-Backbone interact. energy: -0.812 local terms energy: -65.877952 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -9.896 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -273.539452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.539452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.700856 (E_RNA) where: Base-Base interactions energy: -176.872 where: short stacking energy: -94.200 Base-Backbone interact. energy: -0.201 local terms energy: -96.628531 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -25.764 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: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -325.990749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.990749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.080634 (E_RNA) where: Base-Base interactions energy: -209.225 where: short stacking energy: -119.477 Base-Backbone interact. energy: -0.688 local terms energy: -116.167570 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -331.626480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.626480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.632228 (E_RNA) where: Base-Base interactions energy: -216.338 where: short stacking energy: -131.527 Base-Backbone interact. energy: -1.322 local terms energy: -113.971963 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -305.947557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.947557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.947821 (E_RNA) where: Base-Base interactions energy: -206.129 where: short stacking energy: -106.647 Base-Backbone interact. energy: -0.086 local terms energy: -99.733031 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -21.507 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: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -297.502330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.502330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.708203 (E_RNA) where: Base-Base interactions energy: -194.303 where: short stacking energy: -109.426 Base-Backbone interact. energy: -0.947 local terms energy: -102.458206 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -284.968508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.968508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.324272 (E_RNA) where: Base-Base interactions energy: -186.042 where: short stacking energy: -98.887 Base-Backbone interact. energy: -0.990 local terms energy: -98.291855 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -273.054211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.054211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.503217 (E_RNA) where: Base-Base interactions energy: -185.263 where: short stacking energy: -98.721 Base-Backbone interact. energy: -2.524 local terms energy: -85.716463 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -21.441 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: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -267.431560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.431560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.766037 (E_RNA) where: Base-Base interactions energy: -172.361 where: short stacking energy: -95.860 Base-Backbone interact. energy: -0.698 local terms energy: -94.706945 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -256.474694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.474694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.540071 (E_RNA) where: Base-Base interactions energy: -172.830 where: short stacking energy: -82.731 Base-Backbone interact. energy: -1.046 local terms energy: -82.664104 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -19.368 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: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -252.607708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.607708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.839075 (E_RNA) where: Base-Base interactions energy: -159.008 where: short stacking energy: -85.279 Base-Backbone interact. energy: -1.181 local terms energy: -92.650531 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -20.141 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: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -259.622267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.622267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.037038 (E_RNA) where: Base-Base interactions energy: -169.154 where: short stacking energy: -85.027 Base-Backbone interact. energy: -0.318 local terms energy: -90.565603 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -312.757804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.757804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.978901 (E_RNA) where: Base-Base interactions energy: -204.140 where: short stacking energy: -119.316 Base-Backbone interact. energy: -0.862 local terms energy: -107.976486 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -310.402824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.402824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.530611 (E_RNA) where: Base-Base interactions energy: -204.310 where: short stacking energy: -112.724 Base-Backbone interact. energy: -0.010 local terms energy: -106.210019 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -30.019 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: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -314.035606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.035606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.073790 (E_RNA) where: Base-Base interactions energy: -207.856 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.148 local terms energy: -106.069150 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -29.460 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: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -299.042630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.042630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.060554 (E_RNA) where: Base-Base interactions energy: -194.313 where: short stacking energy: -108.137 Base-Backbone interact. energy: -0.429 local terms energy: -104.318495 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -281.530870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.530870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.596359 (E_RNA) where: Base-Base interactions energy: -188.481 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.264 local terms energy: -92.851558 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -22.541 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: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -283.265638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.265638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.341014 (E_RNA) where: Base-Base interactions energy: -182.355 where: short stacking energy: -97.753 Base-Backbone interact. energy: -1.733 local terms energy: -99.253211 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -268.824314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.824314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.940228 (E_RNA) where: Base-Base interactions energy: -181.032 where: short stacking energy: -91.915 Base-Backbone interact. energy: -2.217 local terms energy: -85.691910 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -22.709 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: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -280.060266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.060266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.209898 (E_RNA) where: Base-Base interactions energy: -187.070 where: short stacking energy: -107.707 Base-Backbone interact. energy: -0.149 local terms energy: -92.990494 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -273.518444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.518444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.575388 (E_RNA) where: Base-Base interactions energy: -181.494 where: short stacking energy: -107.422 Base-Backbone interact. energy: -0.388 local terms energy: -92.693296 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -249.057844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.057844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.008212 (E_RNA) where: Base-Base interactions energy: -157.402 where: short stacking energy: -89.914 Base-Backbone interact. energy: -0.273 local terms energy: -92.333184 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -330.176485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.176485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.234716 (E_RNA) where: Base-Base interactions energy: -210.992 where: short stacking energy: -121.277 Base-Backbone interact. energy: -0.383 local terms energy: -118.859095 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -35.195 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: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -321.981923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.981923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.061988 (E_RNA) where: Base-Base interactions energy: -210.551 where: short stacking energy: -113.983 Base-Backbone interact. energy: -0.511 local terms energy: -110.999410 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -302.768788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.768788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.928904 (E_RNA) where: Base-Base interactions energy: -205.996 where: short stacking energy: -118.819 Base-Backbone interact. energy: -0.002 local terms energy: -96.930374 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -297.265925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.265925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.322392 (E_RNA) where: Base-Base interactions energy: -196.548 where: short stacking energy: -102.597 Base-Backbone interact. energy: -0.616 local terms energy: -100.158335 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -287.821113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.821113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.068463 (E_RNA) where: Base-Base interactions energy: -189.746 where: short stacking energy: -99.478 Base-Backbone interact. energy: -0.183 local terms energy: -98.139339 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -28.023 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: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -283.309144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.309144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.645703 (E_RNA) where: Base-Base interactions energy: -189.663 where: short stacking energy: -106.822 Base-Backbone interact. energy: -0.799 local terms energy: -93.184550 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -21.629 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: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -263.599107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.599107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.792925 (E_RNA) where: Base-Base interactions energy: -171.164 where: short stacking energy: -89.323 Base-Backbone interact. energy: -0.366 local terms energy: -92.263045 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -264.958860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.958860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.303764 (E_RNA) where: Base-Base interactions energy: -175.207 where: short stacking energy: -91.068 Base-Backbone interact. energy: -0.633 local terms energy: -89.464354 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -22.393 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: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -251.108244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.108244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.657750 (E_RNA) where: Base-Base interactions energy: -166.812 where: short stacking energy: -85.050 Base-Backbone interact. energy: -1.627 local terms energy: -83.218611 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -257.180196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.180196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.495362 (E_RNA) where: Base-Base interactions energy: -165.210 where: short stacking energy: -89.914 Base-Backbone interact. energy: -0.073 local terms energy: -92.212432 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -21.965 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: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -323.362771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.362771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.529990 (E_RNA) where: Base-Base interactions energy: -216.530 where: short stacking energy: -117.260 Base-Backbone interact. energy: -0.058 local terms energy: -106.941890 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -29.615 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: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -323.877437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.877437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.084939 (E_RNA) where: Base-Base interactions energy: -213.305 where: short stacking energy: -123.333 Base-Backbone interact. energy: -1.087 local terms energy: -109.692506 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -32.671 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: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -290.346675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.346675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.563487 (E_RNA) where: Base-Base interactions energy: -189.364 where: short stacking energy: -91.414 Base-Backbone interact. energy: -1.046 local terms energy: -100.153576 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -23.813 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: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -306.606485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.606485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.895101 (E_RNA) where: Base-Base interactions energy: -199.519 where: short stacking energy: -104.005 Base-Backbone interact. energy: -0.043 local terms energy: -107.333503 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -289.859193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.859193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.171619 (E_RNA) where: Base-Base interactions energy: -190.486 where: short stacking energy: -109.599 Base-Backbone interact. energy: -0.057 local terms energy: -99.628451 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -24.353 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: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -290.474544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.474544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.807991 (E_RNA) where: Base-Base interactions energy: -184.980 where: short stacking energy: -107.169 Base-Backbone interact. energy: -1.076 local terms energy: -104.752160 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -28.029 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: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -272.139913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.139913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.210533 (E_RNA) where: Base-Base interactions energy: -181.715 where: short stacking energy: -101.714 Base-Backbone interact. energy: -0.048 local terms energy: -90.447317 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -270.539166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.539166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.122519 (E_RNA) where: Base-Base interactions energy: -178.301 where: short stacking energy: -95.373 Base-Backbone interact. energy: -0.595 local terms energy: -92.226602 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -24.668 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: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -256.454638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.454638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.788336 (E_RNA) where: Base-Base interactions energy: -157.829 where: short stacking energy: -83.797 Base-Backbone interact. energy: -0.139 local terms energy: -98.820433 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -253.915778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.915778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.155052 (E_RNA) where: Base-Base interactions energy: -169.219 where: short stacking energy: -86.885 Base-Backbone interact. energy: -0.083 local terms energy: -84.852858 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -20.451 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: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -319.321937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.321937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.428278 (E_RNA) where: Base-Base interactions energy: -207.697 where: short stacking energy: -117.155 Base-Backbone interact. energy: -0.684 local terms energy: -111.047407 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -315.384493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.384493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.498770 (E_RNA) where: Base-Base interactions energy: -202.934 where: short stacking energy: -111.819 Base-Backbone interact. energy: -0.181 local terms energy: -112.383882 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -291.405193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.405193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.647804 (E_RNA) where: Base-Base interactions energy: -186.342 where: short stacking energy: -96.906 Base-Backbone interact. energy: -0.698 local terms energy: -104.608134 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -300.085259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.085259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.268209 (E_RNA) where: Base-Base interactions energy: -194.686 where: short stacking energy: -109.423 Base-Backbone interact. energy: -0.721 local terms energy: -104.860857 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -298.953146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.953146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.048753 (E_RNA) where: Base-Base interactions energy: -195.720 where: short stacking energy: -104.882 Base-Backbone interact. energy: -0.123 local terms energy: -103.205382 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -290.673295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.673295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.850482 (E_RNA) where: Base-Base interactions energy: -193.248 where: short stacking energy: -100.081 Base-Backbone interact. energy: -0.277 local terms energy: -97.325439 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -276.161711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.161711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.641977 (E_RNA) where: Base-Base interactions energy: -181.416 where: short stacking energy: -104.561 Base-Backbone interact. energy: 1.211 local terms energy: -96.436808 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -273.233729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.233729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.376834 (E_RNA) where: Base-Base interactions energy: -176.940 where: short stacking energy: -97.784 Base-Backbone interact. energy: -0.416 local terms energy: -96.020837 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -256.562335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.562335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.723297 (E_RNA) where: Base-Base interactions energy: -162.070 where: short stacking energy: -81.789 Base-Backbone interact. energy: -0.850 local terms energy: -97.802523 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 4.161 (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: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -245.132382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.132382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.333473 (E_RNA) where: Base-Base interactions energy: -158.112 where: short stacking energy: -83.101 Base-Backbone interact. energy: -0.289 local terms energy: -87.932558 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -318.072004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.072004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.384229 (E_RNA) where: Base-Base interactions energy: -207.910 where: short stacking energy: -112.786 Base-Backbone interact. energy: -0.392 local terms energy: -110.081562 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -329.879006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.879006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.123518 (E_RNA) where: Base-Base interactions energy: -212.121 where: short stacking energy: -123.450 Base-Backbone interact. energy: 0.372 local terms energy: -118.374701 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -310.361867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.361867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.600742 (E_RNA) where: Base-Base interactions energy: -204.385 where: short stacking energy: -118.502 Base-Backbone interact. energy: -0.005 local terms energy: -106.210318 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -294.604249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.604249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.883161 (E_RNA) where: Base-Base interactions energy: -194.761 where: short stacking energy: -108.678 Base-Backbone interact. energy: -0.679 local terms energy: -99.443889 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -26.655 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: 498 Temperature: 1.100000 Total energy: -294.996622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.996622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.037029 (E_RNA) where: Base-Base interactions energy: -184.617 where: short stacking energy: -100.942 Base-Backbone interact. energy: -0.017 local terms energy: -110.402827 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -284.312528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.312528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.385345 (E_RNA) where: Base-Base interactions energy: -182.267 where: short stacking energy: -98.713 Base-Backbone interact. energy: -1.049 local terms energy: -101.070057 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -27.885 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: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -268.437955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.437955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.784113 (E_RNA) where: Base-Base interactions energy: -171.329 where: short stacking energy: -91.323 Base-Backbone interact. energy: -0.798 local terms energy: -96.657575 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -25.243 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: 498 Temperature: 1.250000 Total energy: -257.754440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.754440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.343280 (E_RNA) where: Base-Base interactions energy: -167.172 where: short stacking energy: -89.004 Base-Backbone interact. energy: -0.928 local terms energy: -90.243067 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -241.673049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.673049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.736381 (E_RNA) where: Base-Base interactions energy: -152.550 where: short stacking energy: -84.294 Base-Backbone interact. energy: -0.834 local terms energy: -90.352163 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -258.913096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.913096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.782048 (E_RNA) where: Base-Base interactions energy: -162.643 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.443 local terms energy: -96.696761 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -21.901 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: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -311.773634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.773634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.307262 (E_RNA) where: Base-Base interactions energy: -200.833 where: short stacking energy: -114.856 Base-Backbone interact. energy: -0.057 local terms energy: -111.416647 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -30.658 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: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -320.837427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.837427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.029106 (E_RNA) where: Base-Base interactions energy: -204.139 where: short stacking energy: -114.784 Base-Backbone interact. energy: -0.908 local terms energy: -115.982495 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -311.084632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.084632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.373277 (E_RNA) where: Base-Base interactions energy: -210.269 where: short stacking energy: -115.762 Base-Backbone interact. energy: -0.075 local terms energy: -101.029054 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -300.084903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.084903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.089924 (E_RNA) where: Base-Base interactions energy: -192.136 where: short stacking energy: -96.630 Base-Backbone interact. energy: -0.359 local terms energy: -107.594495 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -27.902 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: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -280.808130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.808130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.155719 (E_RNA) where: Base-Base interactions energy: -188.011 where: short stacking energy: -101.074 Base-Backbone interact. energy: 1.591 local terms energy: -96.735721 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -277.376026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.376026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.661903 (E_RNA) where: Base-Base interactions energy: -187.745 where: short stacking energy: -94.139 Base-Backbone interact. energy: -0.451 local terms energy: -89.465776 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -276.552805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.552805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.143799 (E_RNA) where: Base-Base interactions energy: -181.750 where: short stacking energy: -101.362 Base-Backbone interact. energy: -1.012 local terms energy: -94.381468 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -24.531 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: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -278.506262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.506262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.647306 (E_RNA) where: Base-Base interactions energy: -183.582 where: short stacking energy: -96.362 Base-Backbone interact. energy: -0.118 local terms energy: -94.947029 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -262.578369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.578369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.611917 (E_RNA) where: Base-Base interactions energy: -170.505 where: short stacking energy: -84.852 Base-Backbone interact. energy: -0.954 local terms energy: -91.153320 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -260.867535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.867535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.311867 (E_RNA) where: Base-Base interactions energy: -169.543 where: short stacking energy: -98.313 Base-Backbone interact. energy: -1.848 local terms energy: -89.920725 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -25.510 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: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -318.243814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.243814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.284692 (E_RNA) where: Base-Base interactions energy: -201.549 where: short stacking energy: -114.706 Base-Backbone interact. energy: -0.186 local terms energy: -116.550117 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -319.141083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.141083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.465582 (E_RNA) where: Base-Base interactions energy: -209.715 where: short stacking energy: -119.218 Base-Backbone interact. energy: -0.474 local terms energy: -109.276992 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -303.921220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.921220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.985972 (E_RNA) where: Base-Base interactions energy: -204.227 where: short stacking energy: -106.268 Base-Backbone interact. energy: -1.635 local terms energy: -98.123643 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -301.596834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.596834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.647264 (E_RNA) where: Base-Base interactions energy: -201.645 where: short stacking energy: -119.444 Base-Backbone interact. energy: -0.451 local terms energy: -99.551657 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -293.051372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.051372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.373206 (E_RNA) where: Base-Base interactions energy: -183.160 where: short stacking energy: -107.818 Base-Backbone interact. energy: -0.872 local terms energy: -109.341042 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -285.372024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.372024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.755486 (E_RNA) where: Base-Base interactions energy: -181.668 where: short stacking energy: -101.207 Base-Backbone interact. energy: -0.003 local terms energy: -104.084284 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -24.977 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: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -280.843724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.843724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.489241 (E_RNA) where: Base-Base interactions energy: -183.961 where: short stacking energy: -93.738 Base-Backbone interact. energy: -0.575 local terms energy: -96.952921 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -25.159 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: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -278.784047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.784047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.049440 (E_RNA) where: Base-Base interactions energy: -182.501 where: short stacking energy: -91.608 Base-Backbone interact. energy: -0.149 local terms energy: -96.400109 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -23.709 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: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -260.496355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.496355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.544394 (E_RNA) where: Base-Base interactions energy: -166.622 where: short stacking energy: -92.354 Base-Backbone interact. energy: -0.574 local terms energy: -93.348361 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -19.252 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: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -246.302922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.302922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.533480 (E_RNA) where: Base-Base interactions energy: -165.891 where: short stacking energy: -83.937 Base-Backbone interact. energy: -0.059 local terms energy: -80.582786 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -23.583 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: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -326.298885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.298885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.434022 (E_RNA) where: Base-Base interactions energy: -206.089 where: short stacking energy: -121.275 Base-Backbone interact. energy: -0.766 local terms energy: -119.578222 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -34.173 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: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -321.671456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.671456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.167010 (E_RNA) where: Base-Base interactions energy: -211.873 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.927 local terms energy: -109.367005 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -29.993 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: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -319.554145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.554145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.675009 (E_RNA) where: Base-Base interactions energy: -211.447 where: short stacking energy: -124.476 Base-Backbone interact. energy: -0.032 local terms energy: -108.195511 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -31.851 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: 501 Temperature: 1.050000 Total energy: -321.238171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.238171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.793296 (E_RNA) where: Base-Base interactions energy: -205.730 where: short stacking energy: -119.763 Base-Backbone interact. energy: -0.442 local terms energy: -115.620778 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -31.838 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: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -297.437389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.437389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.669599 (E_RNA) where: Base-Base interactions energy: -194.296 where: short stacking energy: -110.851 Base-Backbone interact. energy: -0.915 local terms energy: -102.459074 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -289.938394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.938394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.060557 (E_RNA) where: Base-Base interactions energy: -196.490 where: short stacking energy: -108.826 Base-Backbone interact. energy: -0.009 local terms energy: -93.562370 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -280.072261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.072261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.293539 (E_RNA) where: Base-Base interactions energy: -183.902 where: short stacking energy: -104.966 Base-Backbone interact. energy: -0.371 local terms energy: -96.020899 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -262.412802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.412802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.714044 (E_RNA) where: Base-Base interactions energy: -170.158 where: short stacking energy: -92.148 Base-Backbone interact. energy: -0.213 local terms energy: -92.343315 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -22.426 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: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -257.499007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.499007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.615885 (E_RNA) where: Base-Base interactions energy: -174.526 where: short stacking energy: -84.424 Base-Backbone interact. energy: -0.918 local terms energy: -82.171419 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -19.948 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: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -253.584784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.584784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.928989 (E_RNA) where: Base-Base interactions energy: -173.957 where: short stacking energy: -88.575 Base-Backbone interact. energy: -1.086 local terms energy: -78.886435 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -2.387 tors. eta vs tors. theta energy: -21.157 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) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 17489685 moves confirmed later: 19529487 all moves confirmed: 37019172 percent of confirmed moves: 4.627396 current total energy: -299.252939 recalc. total energy: -299.252939 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 18191136 moves confirmed later: 20555045 all moves confirmed: 38746181 percent of confirmed moves: 4.843273 current total energy: -284.232626 recalc. total energy: -284.232626 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 18750801 moves confirmed later: 21343479 all moves confirmed: 40094280 percent of confirmed moves: 5.011785 current total energy: -264.866111 recalc. total energy: -264.866111 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17668718 moves confirmed later: 19820675 all moves confirmed: 37489393 percent of confirmed moves: 4.686174 current total energy: -273.172366 recalc. total energy: -273.172366 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 17682951 moves confirmed later: 19855767 all moves confirmed: 37538718 percent of confirmed moves: 4.692340 current total energy: -267.628451 recalc. total energy: -267.628451 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 18344472 moves confirmed later: 20804596 all moves confirmed: 39149068 percent of confirmed moves: 4.893633 current total energy: -251.320861 recalc. total energy: -251.320861 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 18059628 moves confirmed later: 20399581 all moves confirmed: 38459209 percent of confirmed moves: 4.807401 current total energy: -243.185910 recalc. total energy: -243.185910 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 18088545 moves confirmed later: 20416495 all moves confirmed: 38505040 percent of confirmed moves: 4.813130 current total energy: -224.239762 recalc. total energy: -224.239762 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 18350334 moves confirmed later: 20786465 all moves confirmed: 39136799 percent of confirmed moves: 4.892100 current total energy: -199.527996 recalc. total energy: -199.527996 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 17570671 moves confirmed later: 19679085 all moves confirmed: 37249756 percent of confirmed moves: 4.656219 current total energy: -216.800209 recalc. total energy: -216.800209 out arg RESULTS//1/IGA3_RNAFOLD-f670ae35_01 Time of doing 8000000 iterations: 3188.103 seconds