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/G20-5411ba84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-5411ba84/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............((((((..........((.....))................))))))._ nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 15, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 14, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 13, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 12, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/G20-5411ba84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-5411ba84/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............((((((..........((.....))................))))))._ nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 15, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 14, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 13, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 12, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/G20-5411ba84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-5411ba84/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............((((((..........((.....))................))))))._ nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 15, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 14, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 13, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 12, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/G20-5411ba84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-5411ba84/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............((((((..........((.....))................))))))._ nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 15, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 14, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 13, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 12, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/G20-5411ba84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-5411ba84/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............((((((..........((.....))................))))))._ nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 15, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 14, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 13, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 12, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/G20-5411ba84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-5411ba84/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............((((((..........((.....))................))))))._ nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 15, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 14, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 13, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 12, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/G20-5411ba84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-5411ba84/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............((((((..........((.....))................))))))._ nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 15, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 14, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 13, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 12, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/G20-5411ba84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-5411ba84/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............((((((..........((.....))................))))))._ nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 15, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 14, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 13, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 12, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/G20-5411ba84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-5411ba84/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............((((((..........((.....))................))))))._ nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 15, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 14, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 13, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 12, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/G20-5411ba84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-5411ba84/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGCCCCCAGCAUCAUGCCCAUCCGUCGUGUGUG 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............((((((..........((.....))................))))))._ nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 17, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 16, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 15, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 14, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 13, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 12, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 58 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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: 202.778261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 202.778261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.998390 (E_RNA) where: Base-Base interactions energy: -8.153 where: short stacking energy: -8.153 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 444.777 (S_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: 202.778261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 202.778261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.998390 (E_RNA) where: Base-Base interactions energy: -8.153 where: short stacking energy: -8.153 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 444.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 202.778261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 202.778261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.998390 (E_RNA) where: Base-Base interactions energy: -8.153 where: short stacking energy: -8.153 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 444.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 202.778261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 202.778261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.998390 (E_RNA) where: Base-Base interactions energy: -8.153 where: short stacking energy: -8.153 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 444.777 (S_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: 202.778261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 202.778261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.998390 (E_RNA) where: Base-Base interactions energy: -8.153 where: short stacking energy: -8.153 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 444.777 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 202.778261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 202.778261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.998390 (E_RNA) where: Base-Base interactions energy: -8.153 where: short stacking energy: -8.153 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 444.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 202.778261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 202.778261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.998390 (E_RNA) where: Base-Base interactions energy: -8.153 where: short stacking energy: -8.153 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 444.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 202.778261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 202.778261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.998390 (E_RNA) where: Base-Base interactions energy: -8.153 where: short stacking energy: -8.153 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 444.777 (S_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: 202.778261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 202.778261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.998390 (E_RNA) where: Base-Base interactions energy: -8.153 where: short stacking energy: -8.153 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 444.777 (S_DIST_RNA) chem. 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: 202.778261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 202.778261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.998390 (E_RNA) where: Base-Base interactions energy: -8.153 where: short stacking energy: -8.153 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 444.777 (S_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: -381.894682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.894682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.935635 (E_RNA) where: Base-Base interactions energy: -214.768 where: short stacking energy: -132.275 Base-Backbone interact. energy: 2.065 local terms energy: -177.233123 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 8.041 (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: 2 Temperature: 0.950000 Total energy: -362.662738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.662738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.698218 (E_RNA) where: Base-Base interactions energy: -196.273 where: short stacking energy: -129.734 Base-Backbone interact. energy: -0.451 local terms energy: -172.974469 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 7.035 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -340.076120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.076120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.751753 (E_RNA) where: Base-Base interactions energy: -207.616 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.968 local terms energy: -142.167980 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 10.676 (S_DIST_RNA) chem. 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: -365.181893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.181893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.037391 (E_RNA) where: Base-Base interactions energy: -208.032 where: short stacking energy: -97.333 Base-Backbone interact. energy: -0.498 local terms energy: -158.507650 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 1.855 (S_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: -348.042450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.042450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.828327 (E_RNA) where: Base-Base interactions energy: -207.706 where: short stacking energy: -102.033 Base-Backbone interact. energy: -0.456 local terms energy: -150.666836 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 10.786 (S_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: -365.521172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.521172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.626607 (E_RNA) where: Base-Base interactions energy: -218.610 where: short stacking energy: -130.040 Base-Backbone interact. energy: -0.204 local terms energy: -147.813148 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -295.689598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.689598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.436369 (E_RNA) where: Base-Base interactions energy: -187.289 where: short stacking energy: -82.697 Base-Backbone interact. energy: 0.414 local terms energy: -111.560784 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -9.166 Dist. restrs. and SS energy: 2.747 (S_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: -306.287717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.287717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.148726 (E_RNA) where: Base-Base interactions energy: -183.835 where: short stacking energy: -97.649 Base-Backbone interact. energy: -1.521 local terms energy: -130.792488 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 9.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -294.806566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.806566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.781370 (E_RNA) where: Base-Base interactions energy: -180.283 where: short stacking energy: -97.250 Base-Backbone interact. energy: -0.391 local terms energy: -121.107972 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. 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: -278.440086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.440086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.553082 (E_RNA) where: Base-Base interactions energy: -158.096 where: short stacking energy: -69.587 Base-Backbone interact. energy: -0.539 local terms energy: -131.917812 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 12.113 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -434.664815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.664815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.133707 (E_RNA) where: Base-Base interactions energy: -256.922 where: short stacking energy: -141.519 Base-Backbone interact. energy: -1.028 local terms energy: -180.183839 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -441.357702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.357702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.519585 (E_RNA) where: Base-Base interactions energy: -263.682 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.412 local terms energy: -180.425894 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -371.501693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.501693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.360218 (E_RNA) where: Base-Base interactions energy: -220.222 where: short stacking energy: -117.066 Base-Backbone interact. energy: -0.546 local terms energy: -157.592103 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 6.859 (S_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: -412.884481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.884481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.751304 (E_RNA) where: Base-Base interactions energy: -250.851 where: short stacking energy: -129.365 Base-Backbone interact. energy: -0.995 local terms energy: -166.905908 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. 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: -336.086344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.086344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.502945 (E_RNA) where: Base-Base interactions energy: -190.968 where: short stacking energy: -94.746 Base-Backbone interact. energy: -1.414 local terms energy: -149.121307 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -395.727610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.727610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.803071 (E_RNA) where: Base-Base interactions energy: -244.260 where: short stacking energy: -108.487 Base-Backbone interact. energy: -0.356 local terms energy: -151.187094 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -12.863 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -364.278252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.278252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.333068 (E_RNA) where: Base-Base interactions energy: -205.676 where: short stacking energy: -100.327 Base-Backbone interact. energy: -0.581 local terms energy: -160.076147 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -322.678031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.678031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.111455 (E_RNA) where: Base-Base interactions energy: -191.531 where: short stacking energy: -97.772 Base-Backbone interact. energy: -0.567 local terms energy: -131.013037 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -276.230432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.230432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.376264 (E_RNA) where: Base-Base interactions energy: -163.029 where: short stacking energy: -84.546 Base-Backbone interact. energy: -0.668 local terms energy: -120.679445 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 8.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -341.736201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.736201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.302771 (E_RNA) where: Base-Base interactions energy: -220.706 where: short stacking energy: -115.655 Base-Backbone interact. energy: -0.117 local terms energy: -128.479313 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -477.339165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.339165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.043052 (E_RNA) where: Base-Base interactions energy: -298.128 where: short stacking energy: -179.979 Base-Backbone interact. energy: -0.387 local terms energy: -180.527759 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -446.800627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.800627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.158051 (E_RNA) where: Base-Base interactions energy: -268.198 where: short stacking energy: -141.632 Base-Backbone interact. energy: -1.179 local terms energy: -181.780894 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 4.357 (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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -459.787664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.787664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.451312 (E_RNA) where: Base-Base interactions energy: -287.479 where: short stacking energy: -149.378 Base-Backbone interact. energy: -0.786 local terms energy: -177.185573 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -376.646840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.646840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.212282 (E_RNA) where: Base-Base interactions energy: -223.355 where: short stacking energy: -114.923 Base-Backbone interact. energy: -0.288 local terms energy: -165.569823 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 12.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -476.633345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.633345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.934005 (E_RNA) where: Base-Base interactions energy: -304.894 where: short stacking energy: -145.669 Base-Backbone interact. energy: 1.671 local terms energy: -173.711723 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -40.699 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -319.150611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.150611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.569838 (E_RNA) where: Base-Base interactions energy: -195.564 where: short stacking energy: -74.651 Base-Backbone interact. energy: -1.070 local terms energy: -127.936152 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 5.419 (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: 4 Temperature: 1.200000 Total energy: -388.835105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.835105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.042064 (E_RNA) where: Base-Base interactions energy: -241.066 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.714 local terms energy: -147.262743 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -357.504170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.504170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.853389 (E_RNA) where: Base-Base interactions energy: -218.968 where: short stacking energy: -91.070 Base-Backbone interact. energy: 0.921 local terms energy: -139.806883 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -8.369 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -344.865048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.865048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.147844 (E_RNA) where: Base-Base interactions energy: -223.644 where: short stacking energy: -106.977 Base-Backbone interact. energy: 2.724 local terms energy: -134.227725 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -291.300726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.300726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.461613 (E_RNA) where: Base-Base interactions energy: -181.512 where: short stacking energy: -76.535 Base-Backbone interact. energy: 1.848 local terms energy: -111.798067 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: 0.557 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: 5 Temperature: 0.900000 Total energy: -484.228226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.228226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.608341 (E_RNA) where: Base-Base interactions energy: -293.989 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.170 local terms energy: -193.449114 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -495.689758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.689758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.329165 (E_RNA) where: Base-Base interactions energy: -326.216 where: short stacking energy: -155.086 Base-Backbone interact. energy: 1.101 local terms energy: -179.214414 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 8.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -418.679146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.679146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.122977 (E_RNA) where: Base-Base interactions energy: -245.876 where: short stacking energy: -137.814 Base-Backbone interact. energy: -0.635 local terms energy: -174.612052 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -559.287623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.287623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.431678 (E_RNA) where: Base-Base interactions energy: -359.997 where: short stacking energy: -168.159 Base-Backbone interact. energy: 0.846 local terms energy: -200.280898 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -375.040960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.040960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.585990 (E_RNA) where: Base-Base interactions energy: -231.834 where: short stacking energy: -124.923 Base-Backbone interact. energy: 1.695 local terms energy: -155.446715 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -406.580382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.580382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.622014 (E_RNA) where: Base-Base interactions energy: -254.514 where: short stacking energy: -121.764 Base-Backbone interact. energy: -1.407 local terms energy: -150.701793 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -327.910550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.910550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.784523 (E_RNA) where: Base-Base interactions energy: -204.379 where: short stacking energy: -94.693 Base-Backbone interact. energy: 0.525 local terms energy: -127.931202 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. 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: -351.731326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.731326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.115334 (E_RNA) where: Base-Base interactions energy: -230.496 where: short stacking energy: -104.125 Base-Backbone interact. energy: 1.808 local terms energy: -132.426665 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 9.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -356.031251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.031251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.422728 (E_RNA) where: Base-Base interactions energy: -219.797 where: short stacking energy: -106.961 Base-Backbone interact. energy: -0.737 local terms energy: -135.888439 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -21.656 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -340.460541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.460541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.750474 (E_RNA) where: Base-Base interactions energy: -207.862 where: short stacking energy: -100.965 Base-Backbone interact. energy: -0.351 local terms energy: -132.537425 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -18.622 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -548.246227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.246227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.304925 (E_RNA) where: Base-Base interactions energy: -349.912 where: short stacking energy: -186.946 Base-Backbone interact. energy: -1.170 local terms energy: -206.223056 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 9.059 (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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -471.950532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.950532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.261993 (E_RNA) where: Base-Base interactions energy: -280.305 where: short stacking energy: -140.747 Base-Backbone interact. energy: -1.361 local terms energy: -193.595774 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 3.311 (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: 6 Temperature: 1.000000 Total energy: -588.388653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.388653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.344662 (E_RNA) where: Base-Base interactions energy: -393.334 where: short stacking energy: -184.525 Base-Backbone interact. energy: -1.462 local terms energy: -194.548653 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -412.632445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.632445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.120933 (E_RNA) where: Base-Base interactions energy: -250.722 where: short stacking energy: -135.051 Base-Backbone interact. energy: 0.285 local terms energy: -166.683162 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -440.266554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.266554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.307486 (E_RNA) where: Base-Base interactions energy: -271.525 where: short stacking energy: -119.301 Base-Backbone interact. energy: -0.447 local terms energy: -168.335434 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -25.365 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -319.263206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.263206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.099456 (E_RNA) where: Base-Base interactions energy: -170.153 where: short stacking energy: -103.657 Base-Backbone interact. energy: -0.633 local terms energy: -155.312882 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -428.196972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.196972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.163360 (E_RNA) where: Base-Base interactions energy: -278.096 where: short stacking energy: -132.520 Base-Backbone interact. energy: -0.512 local terms energy: -160.555440 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 10.966 (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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -296.025974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.025974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.256777 (E_RNA) where: Base-Base interactions energy: -161.352 where: short stacking energy: -85.808 Base-Backbone interact. energy: -0.999 local terms energy: -139.905299 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -372.916809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.916809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.996592 (E_RNA) where: Base-Base interactions energy: -242.684 where: short stacking energy: -107.463 Base-Backbone interact. energy: -0.701 local terms energy: -129.611429 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -20.235 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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -329.335608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.335608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.382973 (E_RNA) where: Base-Base interactions energy: -195.644 where: short stacking energy: -79.655 Base-Backbone interact. energy: 0.069 local terms energy: -133.807669 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -552.753636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.753636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.534583 (E_RNA) where: Base-Base interactions energy: -362.817 where: short stacking energy: -185.139 Base-Backbone interact. energy: -0.328 local terms energy: -198.388913 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 8.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -587.343422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.343422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.902422 (E_RNA) where: Base-Base interactions energy: -383.675 where: short stacking energy: -186.721 Base-Backbone interact. energy: 0.057 local terms energy: -204.284189 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -461.112134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.112134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.951538 (E_RNA) where: Base-Base interactions energy: -288.982 where: short stacking energy: -137.532 Base-Backbone interact. energy: -0.109 local terms energy: -172.860243 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -30.379 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -477.284864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.284864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.512877 (E_RNA) where: Base-Base interactions energy: -311.246 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.094 local terms energy: -166.172494 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -30.660 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -396.800593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.800593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.890854 (E_RNA) where: Base-Base interactions energy: -259.148 where: short stacking energy: -128.311 Base-Backbone interact. energy: 1.237 local terms energy: -142.979222 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -436.380877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.380877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.369583 (E_RNA) where: Base-Base interactions energy: -273.421 where: short stacking energy: -120.576 Base-Backbone interact. energy: -0.223 local terms energy: -171.725850 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -353.900305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.900305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.478968 (E_RNA) where: Base-Base interactions energy: -217.150 where: short stacking energy: -95.731 Base-Backbone interact. energy: -1.059 local terms energy: -137.270208 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -381.763564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.763564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.062348 (E_RNA) where: Base-Base interactions energy: -225.231 where: short stacking energy: -99.185 Base-Backbone interact. energy: -0.686 local terms energy: -156.144952 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -14.645 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -279.431040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.431040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.675336 (E_RNA) where: Base-Base interactions energy: -180.775 where: short stacking energy: -85.600 Base-Backbone interact. energy: 1.026 local terms energy: -106.925605 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 7.244 (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: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -323.856119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.856119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.097990 (E_RNA) where: Base-Base interactions energy: -197.223 where: short stacking energy: -90.913 Base-Backbone interact. energy: 1.052 local terms energy: -127.927250 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -9.665 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -603.262931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.262931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.894448 (E_RNA) where: Base-Base interactions energy: -397.938 where: short stacking energy: -186.709 Base-Backbone interact. energy: -0.443 local terms energy: -205.513752 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -540.240605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.240605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287123 (E_RNA) where: Base-Base interactions energy: -353.189 where: short stacking energy: -189.482 Base-Backbone interact. energy: -0.101 local terms energy: -195.997343 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 9.047 (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: 8 Temperature: 1.000000 Total energy: -502.914161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.914161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.950315 (E_RNA) where: Base-Base interactions energy: -328.847 where: short stacking energy: -158.131 Base-Backbone interact. energy: -1.024 local terms energy: -173.080040 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -34.991 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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -482.927149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.927149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.047406 (E_RNA) where: Base-Base interactions energy: -311.220 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.688 local terms energy: -172.140095 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -35.838 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: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -449.810887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.810887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.667581 (E_RNA) where: Base-Base interactions energy: -294.771 where: short stacking energy: -127.087 Base-Backbone interact. energy: -0.351 local terms energy: -165.546318 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 10.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -443.918673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.918673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.698363 (E_RNA) where: Base-Base interactions energy: -283.732 where: short stacking energy: -140.418 Base-Backbone interact. energy: -1.151 local terms energy: -161.815116 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -423.938066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.938066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.973011 (E_RNA) where: Base-Base interactions energy: -265.147 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.883 local terms energy: -157.942936 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -324.544269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.544269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.823850 (E_RNA) where: Base-Base interactions energy: -199.279 where: short stacking energy: -95.951 Base-Backbone interact. energy: 2.452 local terms energy: -130.996317 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -334.658720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.658720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.845078 (E_RNA) where: Base-Base interactions energy: -212.444 where: short stacking energy: -95.662 Base-Backbone interact. energy: -0.391 local terms energy: -122.009641 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -13.020 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: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -274.311856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.311856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.029499 (E_RNA) where: Base-Base interactions energy: -168.476 where: short stacking energy: -95.157 Base-Backbone interact. energy: -1.084 local terms energy: -118.469397 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 13.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -610.794011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.794011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.531541 (E_RNA) where: Base-Base interactions energy: -405.783 where: short stacking energy: -210.291 Base-Backbone interact. energy: -0.273 local terms energy: -205.475993 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -55.445 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -561.231043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.231043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.836665 (E_RNA) where: Base-Base interactions energy: -369.717 where: short stacking energy: -188.421 Base-Backbone interact. energy: -0.983 local terms energy: -199.135739 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -509.526402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.526402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.745184 (E_RNA) where: Base-Base interactions energy: -326.273 where: short stacking energy: -156.596 Base-Backbone interact. energy: -1.321 local terms energy: -182.151193 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -40.810 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: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -506.745136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.745136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.887843 (E_RNA) where: Base-Base interactions energy: -332.550 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.815 local terms energy: -183.523202 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 10.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -465.727954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.727954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.286024 (E_RNA) where: Base-Base interactions energy: -297.059 where: short stacking energy: -130.149 Base-Backbone interact. energy: -0.897 local terms energy: -170.329161 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -420.410282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.410282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.751922 (E_RNA) where: Base-Base interactions energy: -263.472 where: short stacking energy: -138.064 Base-Backbone interact. energy: -1.418 local terms energy: -158.861588 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 3.342 (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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -410.637934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.637934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.680779 (E_RNA) where: Base-Base interactions energy: -258.747 where: short stacking energy: -125.331 Base-Backbone interact. energy: -0.213 local terms energy: -151.720790 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -23.184 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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -384.924213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.924213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.280736 (E_RNA) where: Base-Base interactions energy: -233.410 where: short stacking energy: -109.791 Base-Backbone interact. energy: 0.052 local terms energy: -151.922394 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -24.318 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: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -311.939208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.939208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.560024 (E_RNA) where: Base-Base interactions energy: -186.421 where: short stacking energy: -97.329 Base-Backbone interact. energy: -1.553 local terms energy: -125.586408 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -14.891 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: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -303.688588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.688588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.049671 (E_RNA) where: Base-Base interactions energy: -177.396 where: short stacking energy: -87.059 Base-Backbone interact. energy: -0.786 local terms energy: -125.868061 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -12.338 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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -616.088461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.088461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.053594 (E_RNA) where: Base-Base interactions energy: -404.395 where: short stacking energy: -203.865 Base-Backbone interact. energy: -0.317 local terms energy: -212.341905 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -562.080687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.080687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.032895 (E_RNA) where: Base-Base interactions energy: -370.753 where: short stacking energy: -178.170 Base-Backbone interact. energy: -0.283 local terms energy: -198.997105 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -525.938327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.938327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.009733 (E_RNA) where: Base-Base interactions energy: -338.610 where: short stacking energy: -149.479 Base-Backbone interact. energy: -0.833 local terms energy: -186.565939 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -496.374944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.374944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.476420 (E_RNA) where: Base-Base interactions energy: -342.094 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.334 local terms energy: -163.048769 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 9.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -509.490556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.490556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.004873 (E_RNA) where: Base-Base interactions energy: -340.237 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.361 local terms energy: -170.407193 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -438.312999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.312999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.036520 (E_RNA) where: Base-Base interactions energy: -290.486 where: short stacking energy: -135.634 Base-Backbone interact. energy: 0.408 local terms energy: -151.958217 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -407.219230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.219230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.337342 (E_RNA) where: Base-Base interactions energy: -253.713 where: short stacking energy: -113.097 Base-Backbone interact. energy: -0.281 local terms energy: -153.343388 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -369.878641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.878641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.948364 (E_RNA) where: Base-Base interactions energy: -210.511 where: short stacking energy: -109.848 Base-Backbone interact. energy: -0.265 local terms energy: -159.171887 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -364.380008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.380008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.169094 (E_RNA) where: Base-Base interactions energy: -230.280 where: short stacking energy: -114.197 Base-Backbone interact. energy: -1.956 local terms energy: -132.932812 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -293.724826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.724826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.583382 (E_RNA) where: Base-Base interactions energy: -177.593 where: short stacking energy: -80.721 Base-Backbone interact. energy: -0.879 local terms energy: -116.111156 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -612.120963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.120963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.875445 (E_RNA) where: Base-Base interactions energy: -408.928 where: short stacking energy: -205.981 Base-Backbone interact. energy: -0.025 local terms energy: -203.921925 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -54.642 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -568.209453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.209453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.043391 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -190.418 Base-Backbone interact. energy: -0.309 local terms energy: -204.422213 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 10.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -552.420182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.420182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.528004 (E_RNA) where: Base-Base interactions energy: -353.893 where: short stacking energy: -180.198 Base-Backbone interact. energy: -0.537 local terms energy: -198.098762 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -47.440 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: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -530.277490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.277490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.459148 (E_RNA) where: Base-Base interactions energy: -346.904 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.287 local terms energy: -192.267717 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -510.355288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.355288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.448273 (E_RNA) where: Base-Base interactions energy: -344.546 where: short stacking energy: -141.753 Base-Backbone interact. energy: 1.898 local terms energy: -167.800106 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -44.633 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: 11 Temperature: 1.150000 Total energy: -465.039587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.039587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.575600 (E_RNA) where: Base-Base interactions energy: -304.720 where: short stacking energy: -134.652 Base-Backbone interact. energy: -0.969 local terms energy: -162.886039 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -387.422394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.422394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.551868 (E_RNA) where: Base-Base interactions energy: -237.279 where: short stacking energy: -111.870 Base-Backbone interact. energy: -0.035 local terms energy: -150.238269 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -22.508 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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -350.699136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.699136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.862680 (E_RNA) where: Base-Base interactions energy: -212.169 where: short stacking energy: -108.517 Base-Backbone interact. energy: -0.500 local terms energy: -138.193661 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -15.027 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -373.114047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.114047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.296951 (E_RNA) where: Base-Base interactions energy: -216.135 where: short stacking energy: -109.418 Base-Backbone interact. energy: -0.578 local terms energy: -156.584813 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -348.123429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.123429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.505437 (E_RNA) where: Base-Base interactions energy: -227.178 where: short stacking energy: -99.092 Base-Backbone interact. energy: -0.976 local terms energy: -120.351111 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -15.607 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -612.834298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.834298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.187072 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -192.394 Base-Backbone interact. energy: -0.101 local terms energy: -208.440122 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -566.438863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.438863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.862422 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -176.237 Base-Backbone interact. energy: -1.816 local terms energy: -203.480225 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -564.142401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.142401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.094634 (E_RNA) where: Base-Base interactions energy: -369.838 where: short stacking energy: -191.413 Base-Backbone interact. energy: -1.427 local terms energy: -202.829011 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -54.923 Dist. restrs. and SS energy: 9.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -532.160981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.160981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.490860 (E_RNA) where: Base-Base interactions energy: -347.589 where: short stacking energy: -175.748 Base-Backbone interact. energy: -0.145 local terms energy: -184.756967 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -526.048026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.048026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.248263 (E_RNA) where: Base-Base interactions energy: -343.316 where: short stacking energy: -168.916 Base-Backbone interact. energy: -1.092 local terms energy: -181.839826 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -48.821 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: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -432.816628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.816628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.072416 (E_RNA) where: Base-Base interactions energy: -282.730 where: short stacking energy: -145.829 Base-Backbone interact. energy: 0.360 local terms energy: -152.702783 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -372.820792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.820792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.319122 (E_RNA) where: Base-Base interactions energy: -230.185 where: short stacking energy: -90.527 Base-Backbone interact. energy: -0.098 local terms energy: -143.036248 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -15.204 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: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -364.741987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.741987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.059270 (E_RNA) where: Base-Base interactions energy: -219.622 where: short stacking energy: -111.944 Base-Backbone interact. energy: -1.087 local terms energy: -144.350147 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -25.628 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: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -390.404313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.404313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.559713 (E_RNA) where: Base-Base interactions energy: -245.661 where: short stacking energy: -123.392 Base-Backbone interact. energy: 0.378 local terms energy: -145.276926 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -29.829 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: 12 Temperature: 1.350000 Total energy: -364.487502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.487502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.722148 (E_RNA) where: Base-Base interactions energy: -238.047 where: short stacking energy: -117.483 Base-Backbone interact. energy: -0.570 local terms energy: -126.104326 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -616.146274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.146274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.521109 (E_RNA) where: Base-Base interactions energy: -405.119 where: short stacking energy: -192.006 Base-Backbone interact. energy: -0.312 local terms energy: -211.090004 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -584.204136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.204136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.828682 (E_RNA) where: Base-Base interactions energy: -388.479 where: short stacking energy: -190.826 Base-Backbone interact. energy: -0.117 local terms energy: -206.232787 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -58.569 Dist. restrs. and SS energy: 10.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -563.361058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.361058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.612483 (E_RNA) where: Base-Base interactions energy: -374.578 where: short stacking energy: -171.330 Base-Backbone interact. energy: -1.901 local terms energy: -195.133397 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -539.114650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.114650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.333732 (E_RNA) where: Base-Base interactions energy: -351.844 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.470 local terms energy: -187.019687 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -48.301 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: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -510.410417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.410417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.659541 (E_RNA) where: Base-Base interactions energy: -335.385 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.251 local terms energy: -175.023215 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -405.454420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.454420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.503407 (E_RNA) where: Base-Base interactions energy: -247.135 where: short stacking energy: -129.047 Base-Backbone interact. energy: -0.204 local terms energy: -158.163775 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -31.190 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: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -417.126560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.126560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.620536 (E_RNA) where: Base-Base interactions energy: -283.650 where: short stacking energy: -120.656 Base-Backbone interact. energy: -0.779 local terms energy: -135.191170 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 2.494 (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: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -412.519332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.519332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.642787 (E_RNA) where: Base-Base interactions energy: -251.698 where: short stacking energy: -131.307 Base-Backbone interact. energy: -0.306 local terms energy: -160.639020 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -369.227288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.227288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.263245 (E_RNA) where: Base-Base interactions energy: -226.449 where: short stacking energy: -117.641 Base-Backbone interact. energy: -0.575 local terms energy: -142.239274 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -29.092 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: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -366.093933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.093933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.249194 (E_RNA) where: Base-Base interactions energy: -214.901 where: short stacking energy: -93.174 Base-Backbone interact. energy: -0.005 local terms energy: -151.343247 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -21.429 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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -619.616077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.616077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.857286 (E_RNA) where: Base-Base interactions energy: -404.121 where: short stacking energy: -198.301 Base-Backbone interact. energy: -0.235 local terms energy: -215.500788 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -56.873 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: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -594.331700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.331700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.306278 (E_RNA) where: Base-Base interactions energy: -396.189 where: short stacking energy: -195.467 Base-Backbone interact. energy: -0.360 local terms energy: -207.756763 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -60.620 Dist. restrs. and SS energy: 9.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -553.373350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.480172 (E_RNA) where: Base-Base interactions energy: -357.004 where: short stacking energy: -188.529 Base-Backbone interact. energy: -2.179 local terms energy: -194.296361 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -546.568908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.568908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.422367 (E_RNA) where: Base-Base interactions energy: -361.258 where: short stacking energy: -165.038 Base-Backbone interact. energy: -1.409 local terms energy: -193.754731 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -50.707 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: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -480.486171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.486171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.495147 (E_RNA) where: Base-Base interactions energy: -308.118 where: short stacking energy: -148.282 Base-Backbone interact. energy: -0.294 local terms energy: -172.083681 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -38.256 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: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -399.999472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.999472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.115134 (E_RNA) where: Base-Base interactions energy: -242.763 where: short stacking energy: -126.365 Base-Backbone interact. energy: -0.302 local terms energy: -157.049572 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -26.251 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: 14 Temperature: 1.200000 Total energy: -413.069391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.069391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.307984 (E_RNA) where: Base-Base interactions energy: -256.646 where: short stacking energy: -125.376 Base-Backbone interact. energy: 1.629 local terms energy: -158.291267 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -29.473 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: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -447.441475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.441475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.391894 (E_RNA) where: Base-Base interactions energy: -289.821 where: short stacking energy: -130.748 Base-Backbone interact. energy: -0.064 local terms energy: -158.506200 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -39.237 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: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -384.533047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.533047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.872943 (E_RNA) where: Base-Base interactions energy: -233.674 where: short stacking energy: -103.756 Base-Backbone interact. energy: 5.733 local terms energy: -156.932208 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -353.377003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.377003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.867799 (E_RNA) where: Base-Base interactions energy: -227.132 where: short stacking energy: -100.734 Base-Backbone interact. energy: -1.427 local terms energy: -125.309198 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -626.348698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.348698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.816664 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -196.772 Base-Backbone interact. energy: -0.012 local terms energy: -211.339886 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -53.145 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: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -582.847413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.847413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.227942 (E_RNA) where: Base-Base interactions energy: -395.719 where: short stacking energy: -192.575 Base-Backbone interact. energy: -0.670 local terms energy: -196.839263 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: 10.381 (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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -564.195144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.195144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.222584 (E_RNA) where: Base-Base interactions energy: -372.494 where: short stacking energy: -197.983 Base-Backbone interact. energy: -0.496 local terms energy: -191.232666 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -53.259 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: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -548.094924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.094924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.604961 (E_RNA) where: Base-Base interactions energy: -361.119 where: short stacking energy: -169.405 Base-Backbone interact. energy: 0.166 local terms energy: -194.652407 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -478.703832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.703832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.016926 (E_RNA) where: Base-Base interactions energy: -315.440 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.052 local terms energy: -163.524569 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -37.008 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: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -468.623998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.623998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.940784 (E_RNA) where: Base-Base interactions energy: -302.827 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.374 local terms energy: -165.739305 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -41.496 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: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -384.178809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.178809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.346759 (E_RNA) where: Base-Base interactions energy: -238.252 where: short stacking energy: -114.295 Base-Backbone interact. energy: 0.651 local terms energy: -146.745504 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -447.914263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.914263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.307702 (E_RNA) where: Base-Base interactions energy: -290.468 where: short stacking energy: -129.203 Base-Backbone interact. energy: -1.224 local terms energy: -156.615675 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -390.418871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.418871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.951930 (E_RNA) where: Base-Base interactions energy: -239.208 where: short stacking energy: -116.736 Base-Backbone interact. energy: -0.263 local terms energy: -151.480557 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -361.035933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.035933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.423964 (E_RNA) where: Base-Base interactions energy: -229.887 where: short stacking energy: -103.118 Base-Backbone interact. energy: -0.200 local terms energy: -131.336459 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -15.554 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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -636.502492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.502492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.876894 (E_RNA) where: Base-Base interactions energy: -414.144 where: short stacking energy: -214.734 Base-Backbone interact. energy: -0.366 local terms energy: -222.366874 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -60.815 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: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -578.938234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.938234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.533363 (E_RNA) where: Base-Base interactions energy: -389.165 where: short stacking energy: -197.208 Base-Backbone interact. energy: -0.175 local terms energy: -199.193640 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 9.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -571.769199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.769199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.014030 (E_RNA) where: Base-Base interactions energy: -366.433 where: short stacking energy: -192.392 Base-Backbone interact. energy: 0.356 local terms energy: -205.936975 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -54.494 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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -510.812358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.812358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.864636 (E_RNA) where: Base-Base interactions energy: -333.719 where: short stacking energy: -159.512 Base-Backbone interact. energy: 0.010 local terms energy: -184.155587 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 7.052 (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: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -480.404441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.404441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.692328 (E_RNA) where: Base-Base interactions energy: -306.813 where: short stacking energy: -154.594 Base-Backbone interact. energy: -1.304 local terms energy: -172.575259 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -35.774 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: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -454.969035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.969035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.659421 (E_RNA) where: Base-Base interactions energy: -295.192 where: short stacking energy: -141.035 Base-Backbone interact. energy: -0.821 local terms energy: -159.647047 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -460.729804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.729804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.200946 (E_RNA) where: Base-Base interactions energy: -308.735 where: short stacking energy: -140.848 Base-Backbone interact. energy: -0.546 local terms energy: -153.919946 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -432.273961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.273961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.754058 (E_RNA) where: Base-Base interactions energy: -277.565 where: short stacking energy: -127.607 Base-Backbone interact. energy: 0.135 local terms energy: -155.324173 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -411.136463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.136463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.228952 (E_RNA) where: Base-Base interactions energy: -265.075 where: short stacking energy: -133.121 Base-Backbone interact. energy: -0.491 local terms energy: -145.662508 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -23.615 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: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -334.015959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.015959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.154810 (E_RNA) where: Base-Base interactions energy: -214.565 where: short stacking energy: -97.817 Base-Backbone interact. energy: 1.423 local terms energy: -121.013004 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -13.156 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: 17 Temperature: 0.900000 Total energy: -627.282997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.282997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.363510 (E_RNA) where: Base-Base interactions energy: -409.322 where: short stacking energy: -207.886 Base-Backbone interact. energy: -0.051 local terms energy: -217.991023 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -57.897 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: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -600.426700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.426700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.447993 (E_RNA) where: Base-Base interactions energy: -408.185 where: short stacking energy: -195.857 Base-Backbone interact. energy: 0.769 local terms energy: -203.031903 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: 10.021 (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: 17 Temperature: 1.000000 Total energy: -586.958934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.958934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.121654 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -191.997 Base-Backbone interact. energy: -0.680 local terms energy: -196.900532 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -56.235 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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -532.329643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.329643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.907772 (E_RNA) where: Base-Base interactions energy: -348.723 where: short stacking energy: -181.131 Base-Backbone interact. energy: 0.956 local terms energy: -192.140334 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: 7.578 (S_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: -484.038254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.038254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.222103 (E_RNA) where: Base-Base interactions energy: -308.813 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.385 local terms energy: -175.024348 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -500.681111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.681111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.777355 (E_RNA) where: Base-Base interactions energy: -335.190 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.689 local terms energy: -165.898765 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -36.561 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: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -457.396467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.396467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.948350 (E_RNA) where: Base-Base interactions energy: -286.891 where: short stacking energy: -137.745 Base-Backbone interact. energy: -1.539 local terms energy: -169.518520 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -39.352 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: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -419.586325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.586325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.761451 (E_RNA) where: Base-Base interactions energy: -272.523 where: short stacking energy: -126.065 Base-Backbone interact. energy: -0.852 local terms energy: -146.386012 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -26.181 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: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -356.888075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.888075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.091575 (E_RNA) where: Base-Base interactions energy: -217.765 where: short stacking energy: -100.968 Base-Backbone interact. energy: -0.672 local terms energy: -138.655020 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -15.947 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: 17 Temperature: 1.350000 Total energy: -317.319653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.319653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.498993 (E_RNA) where: Base-Base interactions energy: -191.636 where: short stacking energy: -71.398 Base-Backbone interact. energy: 2.187 local terms energy: -128.049819 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -4.834 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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -625.348838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.348838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.422432 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -208.170 Base-Backbone interact. energy: -0.099 local terms energy: -202.596336 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -64.651 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: 18 Temperature: 0.950000 Total energy: -612.170157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.170157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.426269 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -204.106 Base-Backbone interact. energy: -0.551 local terms energy: -213.912857 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -61.779 Dist. restrs. and SS energy: 10.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -593.986000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.986000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.126515 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -204.847 Base-Backbone interact. energy: -0.129 local terms energy: -198.096147 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -61.227 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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -509.222712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.222712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.746836 (E_RNA) where: Base-Base interactions energy: -337.381 where: short stacking energy: -176.908 Base-Backbone interact. energy: -0.198 local terms energy: -179.167757 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 7.524 (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: 18 Temperature: 1.100000 Total energy: -481.102395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.102395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.124659 (E_RNA) where: Base-Base interactions energy: -321.937 where: short stacking energy: -144.063 Base-Backbone interact. energy: 0.989 local terms energy: -160.176926 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -25.694 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: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -499.354971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.354971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.425454 (E_RNA) where: Base-Base interactions energy: -336.469 where: short stacking energy: -147.537 Base-Backbone interact. energy: -0.797 local terms energy: -162.159531 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -37.247 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: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -457.950610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.950610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.990774 (E_RNA) where: Base-Base interactions energy: -294.014 where: short stacking energy: -132.856 Base-Backbone interact. energy: -0.352 local terms energy: -164.624685 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -375.941841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.941841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.438032 (E_RNA) where: Base-Base interactions energy: -235.787 where: short stacking energy: -103.819 Base-Backbone interact. energy: 1.817 local terms energy: -142.467885 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -17.324 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -344.921352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.921352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.224815 (E_RNA) where: Base-Base interactions energy: -201.950 where: short stacking energy: -96.587 Base-Backbone interact. energy: 2.219 local terms energy: -145.493535 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -25.198 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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -330.166253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.166253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.198695 (E_RNA) where: Base-Base interactions energy: -209.793 where: short stacking energy: -96.373 Base-Backbone interact. energy: -0.491 local terms energy: -119.915245 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -613.719722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.719722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.839342 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -200.133 Base-Backbone interact. energy: 0.765 local terms energy: -211.476165 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -58.730 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -628.498364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.498364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.956340 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -211.759 Base-Backbone interact. energy: -0.335 local terms energy: -202.472382 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -61.299 Dist. restrs. and SS energy: 9.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -589.652288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.652288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.804304 (E_RNA) where: Base-Base interactions energy: -382.040 where: short stacking energy: -189.706 Base-Backbone interact. energy: -0.187 local terms energy: -207.577370 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -53.346 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: 19 Temperature: 1.050000 Total energy: -502.005927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.005927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.272676 (E_RNA) where: Base-Base interactions energy: -326.811 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.670 local terms energy: -182.791913 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 8.267 (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: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -449.415280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.415280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.447652 (E_RNA) where: Base-Base interactions energy: -288.402 where: short stacking energy: -122.452 Base-Backbone interact. energy: -0.125 local terms energy: -160.920051 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -27.694 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: 19 Temperature: 1.150000 Total energy: -472.401696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.401696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.015865 (E_RNA) where: Base-Base interactions energy: -309.742 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.235 local terms energy: -163.038281 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -442.958943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.958943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.653756 (E_RNA) where: Base-Base interactions energy: -294.877 where: short stacking energy: -144.523 Base-Backbone interact. energy: -1.135 local terms energy: -147.641988 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -384.835533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.835533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.078279 (E_RNA) where: Base-Base interactions energy: -229.063 where: short stacking energy: -115.467 Base-Backbone interact. energy: -0.658 local terms energy: -155.357404 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -367.742428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.742428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.958604 (E_RNA) where: Base-Base interactions energy: -235.650 where: short stacking energy: -105.221 Base-Backbone interact. energy: -0.244 local terms energy: -132.064947 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -25.617 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: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -338.922102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.922102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.924813 (E_RNA) where: Base-Base interactions energy: -227.845 where: short stacking energy: -85.480 Base-Backbone interact. energy: 0.080 local terms energy: -111.159929 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -9.295 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: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -633.624018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.624018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.503895 (E_RNA) where: Base-Base interactions energy: -433.827 where: short stacking energy: -196.129 Base-Backbone interact. energy: -1.162 local terms energy: -208.514737 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: 9.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -609.323709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.323709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.856779 (E_RNA) where: Base-Base interactions energy: -400.509 where: short stacking energy: -199.288 Base-Backbone interact. energy: -0.114 local terms energy: -209.233325 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -56.636 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: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -592.386815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.386815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.430245 (E_RNA) where: Base-Base interactions energy: -389.533 where: short stacking energy: -188.476 Base-Backbone interact. energy: -0.052 local terms energy: -202.845151 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -531.587661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.587661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.814015 (E_RNA) where: Base-Base interactions energy: -357.529 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.318 local terms energy: -181.967020 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -53.868 Dist. restrs. and SS energy: 8.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -451.648124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.648124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.798743 (E_RNA) where: Base-Base interactions energy: -294.517 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.868 local terms energy: -156.413573 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -30.840 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: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -488.001758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.001758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.472091 (E_RNA) where: Base-Base interactions energy: -329.462 where: short stacking energy: -154.040 Base-Backbone interact. energy: 0.135 local terms energy: -159.145027 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -433.461898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.461898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.331443 (E_RNA) where: Base-Base interactions energy: -282.337 where: short stacking energy: -138.508 Base-Backbone interact. energy: -0.624 local terms energy: -151.370701 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -382.355252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.355252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.465922 (E_RNA) where: Base-Base interactions energy: -227.362 where: short stacking energy: -111.519 Base-Backbone interact. energy: -0.370 local terms energy: -154.733476 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -19.738 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -365.045094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.045094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.369632 (E_RNA) where: Base-Base interactions energy: -228.730 where: short stacking energy: -116.372 Base-Backbone interact. energy: 0.565 local terms energy: -137.204449 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -19.504 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: 20 Temperature: 1.350000 Total energy: -328.183985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.183985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.665886 (E_RNA) where: Base-Base interactions energy: -201.844 where: short stacking energy: -81.515 Base-Backbone interact. energy: -0.662 local terms energy: -126.160210 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -620.178796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.178796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.830144 (E_RNA) where: Base-Base interactions energy: -431.880 where: short stacking energy: -193.431 Base-Backbone interact. energy: -0.216 local terms energy: -196.734706 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -56.708 Dist. restrs. and SS energy: 8.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -611.173075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.173075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.222468 (E_RNA) where: Base-Base interactions energy: -394.852 where: short stacking energy: -189.317 Base-Backbone interact. energy: -0.224 local terms energy: -216.146935 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -56.052 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -594.126170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.126170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.378375 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -196.716 Base-Backbone interact. energy: 1.597 local terms energy: -210.047501 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -62.007 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: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -522.164357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.164357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.174370 (E_RNA) where: Base-Base interactions energy: -336.035 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.993 local terms energy: -194.146384 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -479.220115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.220115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.544332 (E_RNA) where: Base-Base interactions energy: -317.919 where: short stacking energy: -140.402 Base-Backbone interact. energy: 0.161 local terms energy: -161.786636 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -491.126488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.126488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.389636 (E_RNA) where: Base-Base interactions energy: -315.821 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.158 local terms energy: -175.410979 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -445.619979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.619979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.992049 (E_RNA) where: Base-Base interactions energy: -284.064 where: short stacking energy: -138.866 Base-Backbone interact. energy: -0.009 local terms energy: -161.918889 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -395.854021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.854021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.072215 (E_RNA) where: Base-Base interactions energy: -245.835 where: short stacking energy: -126.034 Base-Backbone interact. energy: 0.644 local terms energy: -150.881087 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -26.887 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: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -357.958621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.958621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.192687 (E_RNA) where: Base-Base interactions energy: -215.498 where: short stacking energy: -99.680 Base-Backbone interact. energy: -0.561 local terms energy: -142.133892 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -327.604508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.604508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.978029 (E_RNA) where: Base-Base interactions energy: -197.288 where: short stacking energy: -102.567 Base-Backbone interact. energy: -1.310 local terms energy: -129.379893 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -15.952 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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -630.331481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.331481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.114716 (E_RNA) where: Base-Base interactions energy: -419.269 where: short stacking energy: -207.615 Base-Backbone interact. energy: -0.124 local terms energy: -220.720779 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: 9.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -619.396236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.396236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.583464 (E_RNA) where: Base-Base interactions energy: -401.453 where: short stacking energy: -198.645 Base-Backbone interact. energy: -0.456 local terms energy: -217.674353 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -58.862 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: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -576.746680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.746680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.019797 (E_RNA) where: Base-Base interactions energy: -380.737 where: short stacking energy: -191.176 Base-Backbone interact. energy: -0.137 local terms energy: -196.146186 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -54.408 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: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -524.526705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.526705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.084687 (E_RNA) where: Base-Base interactions energy: -344.848 where: short stacking energy: -178.536 Base-Backbone interact. energy: -0.051 local terms energy: -187.186287 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -548.174838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.174838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.239228 (E_RNA) where: Base-Base interactions energy: -356.000 where: short stacking energy: -185.413 Base-Backbone interact. energy: -0.656 local terms energy: -191.583236 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -55.552 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -491.664252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.664252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.922725 (E_RNA) where: Base-Base interactions energy: -339.218 where: short stacking energy: -155.512 Base-Backbone interact. energy: 0.699 local terms energy: -153.403765 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -433.169435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.169435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.320805 (E_RNA) where: Base-Base interactions energy: -285.144 where: short stacking energy: -129.530 Base-Backbone interact. energy: 0.559 local terms energy: -148.735832 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -29.554 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: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -370.680731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.680731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.731312 (E_RNA) where: Base-Base interactions energy: -230.703 where: short stacking energy: -112.854 Base-Backbone interact. energy: 0.039 local terms energy: -140.067213 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -25.012 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: 22 Temperature: 1.300000 Total energy: -330.969937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.969937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.225169 (E_RNA) where: Base-Base interactions energy: -206.143 where: short stacking energy: -107.566 Base-Backbone interact. energy: -0.613 local terms energy: -124.468962 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -344.204960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.204960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.636523 (E_RNA) where: Base-Base interactions energy: -225.085 where: short stacking energy: -108.510 Base-Backbone interact. energy: -0.322 local terms energy: -119.230332 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -644.050011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.050011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.273349 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -214.132 Base-Backbone interact. energy: -0.143 local terms energy: -219.528630 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: 10.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -605.450763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.450763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.249861 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -193.700 Base-Backbone interact. energy: 0.074 local terms energy: -195.499976 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -56.401 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -613.153476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.153476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.264701 (E_RNA) where: Base-Base interactions energy: -402.562 where: short stacking energy: -198.207 Base-Backbone interact. energy: -0.119 local terms energy: -210.583847 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -63.241 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -546.715821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.715821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.832389 (E_RNA) where: Base-Base interactions energy: -358.844 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.383 local terms energy: -188.605084 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -505.615818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.615818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.981285 (E_RNA) where: Base-Base interactions energy: -332.490 where: short stacking energy: -157.589 Base-Backbone interact. energy: 1.324 local terms energy: -181.815636 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 7.365 (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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -489.951357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.951357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.049278 (E_RNA) where: Base-Base interactions energy: -341.175 where: short stacking energy: -146.874 Base-Backbone interact. energy: 2.531 local terms energy: -151.406022 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -461.527069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.527069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.592264 (E_RNA) where: Base-Base interactions energy: -303.631 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.950 local terms energy: -157.011943 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -371.616397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.616397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.755425 (E_RNA) where: Base-Base interactions energy: -224.760 where: short stacking energy: -102.407 Base-Backbone interact. energy: -1.268 local terms energy: -145.727883 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -335.656169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.656169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.033528 (E_RNA) where: Base-Base interactions energy: -198.971 where: short stacking energy: -94.568 Base-Backbone interact. energy: 0.439 local terms energy: -137.500942 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -342.187013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.187013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.288455 (E_RNA) where: Base-Base interactions energy: -210.995 where: short stacking energy: -109.025 Base-Backbone interact. energy: -1.440 local terms energy: -129.853897 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -626.441825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.441825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.503770 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -210.684 Base-Backbone interact. energy: -0.245 local terms energy: -210.505560 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -54.297 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -632.720375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.720375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.189516 (E_RNA) where: Base-Base interactions energy: -427.645 where: short stacking energy: -208.593 Base-Backbone interact. energy: -0.273 local terms energy: -214.271257 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -64.119 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -596.964358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.964358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.089400 (E_RNA) where: Base-Base interactions energy: -386.528 where: short stacking energy: -189.476 Base-Backbone interact. energy: 0.123 local terms energy: -210.684425 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -57.332 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: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -550.503658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.503658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.658253 (E_RNA) where: Base-Base interactions energy: -367.169 where: short stacking energy: -194.314 Base-Backbone interact. energy: 0.231 local terms energy: -183.720548 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -53.423 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: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -516.184763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.184763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.203798 (E_RNA) where: Base-Base interactions energy: -350.370 where: short stacking energy: -149.214 Base-Backbone interact. energy: 2.010 local terms energy: -167.844200 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -33.202 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: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -495.448572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.448572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.269531 (E_RNA) where: Base-Base interactions energy: -330.004 where: short stacking energy: -149.205 Base-Backbone interact. energy: -1.867 local terms energy: -171.398679 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -423.013949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.013949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.334958 (E_RNA) where: Base-Base interactions energy: -261.117 where: short stacking energy: -116.717 Base-Backbone interact. energy: -0.618 local terms energy: -161.599288 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -368.875059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.875059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.224194 (E_RNA) where: Base-Base interactions energy: -219.973 where: short stacking energy: -112.020 Base-Backbone interact. energy: -0.433 local terms energy: -148.817536 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -22.420 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: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -363.202598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.202598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.359084 (E_RNA) where: Base-Base interactions energy: -235.208 where: short stacking energy: -95.973 Base-Backbone interact. energy: 0.972 local terms energy: -129.123086 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -14.473 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: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -322.802535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.802535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.980987 (E_RNA) where: Base-Base interactions energy: -195.456 where: short stacking energy: -83.178 Base-Backbone interact. energy: -0.751 local terms energy: -126.774473 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -13.864 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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -607.035183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.035183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.393705 (E_RNA) where: Base-Base interactions energy: -392.235 where: short stacking energy: -197.651 Base-Backbone interact. energy: -0.137 local terms energy: -215.022158 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -59.447 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -603.283294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.283294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.399407 (E_RNA) where: Base-Base interactions energy: -387.097 where: short stacking energy: -200.079 Base-Backbone interact. energy: -0.530 local terms energy: -215.772189 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -56.822 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -612.270879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.270879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.712364 (E_RNA) where: Base-Base interactions energy: -416.855 where: short stacking energy: -188.408 Base-Backbone interact. energy: -0.786 local terms energy: -205.071632 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -54.005 Dist. restrs. and SS energy: 10.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -543.513024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.513024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.642235 (E_RNA) where: Base-Base interactions energy: -355.798 where: short stacking energy: -176.082 Base-Backbone interact. energy: -0.386 local terms energy: -187.458336 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -50.417 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: 25 Temperature: 1.100000 Total energy: -503.243870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.243870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.669191 (E_RNA) where: Base-Base interactions energy: -332.595 where: short stacking energy: -141.388 Base-Backbone interact. energy: -0.763 local terms energy: -170.311103 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -471.696026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.696026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.954441 (E_RNA) where: Base-Base interactions energy: -301.241 where: short stacking energy: -153.439 Base-Backbone interact. energy: 0.863 local terms energy: -171.576104 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -39.951 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: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -489.655505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.655505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.453814 (E_RNA) where: Base-Base interactions energy: -326.188 where: short stacking energy: -175.563 Base-Backbone interact. energy: -0.212 local terms energy: -171.053455 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 7.798 (S_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: 25 Temperature: 1.250000 Total energy: -372.027757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.027757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.977907 (E_RNA) where: Base-Base interactions energy: -216.415 where: short stacking energy: -108.912 Base-Backbone interact. energy: -0.285 local terms energy: -157.278037 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 1.950 (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: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -366.703652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.703652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.736543 (E_RNA) where: Base-Base interactions energy: -225.865 where: short stacking energy: -97.501 Base-Backbone interact. energy: -0.586 local terms energy: -140.286295 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -16.982 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: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -338.828187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.828187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.097782 (E_RNA) where: Base-Base interactions energy: -203.595 where: short stacking energy: -83.597 Base-Backbone interact. energy: 1.477 local terms energy: -136.979449 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -610.298031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.637830 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -197.998 Base-Backbone interact. energy: -1.202 local terms energy: -209.499636 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -57.910 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -610.546881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.546881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.799313 (E_RNA) where: Base-Base interactions energy: -411.851 where: short stacking energy: -212.429 Base-Backbone interact. energy: -0.178 local terms energy: -198.770476 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -59.779 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -617.503266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.503266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.436577 (E_RNA) where: Base-Base interactions energy: -415.247 where: short stacking energy: -208.238 Base-Backbone interact. energy: -0.862 local terms energy: -211.328320 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -63.051 Dist. restrs. and SS energy: 9.933 (S_DIST_RNA) chem. 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: -561.860680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.860680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.494571 (E_RNA) where: Base-Base interactions energy: -375.728 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.147 local terms energy: -187.619551 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -534.698778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.698778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.204419 (E_RNA) where: Base-Base interactions energy: -358.069 where: short stacking energy: -152.875 Base-Backbone interact. energy: -1.696 local terms energy: -175.439283 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -480.768460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.768460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.901363 (E_RNA) where: Base-Base interactions energy: -292.332 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.514 local terms energy: -188.055125 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -443.133499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.133499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.408740 (E_RNA) where: Base-Base interactions energy: -294.451 where: short stacking energy: -129.996 Base-Backbone interact. energy: -0.766 local terms energy: -156.191648 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 8.275 (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: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -382.353737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.353737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.431271 (E_RNA) where: Base-Base interactions energy: -252.622 where: short stacking energy: -107.628 Base-Backbone interact. energy: -0.841 local terms energy: -128.968981 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -12.974 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: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -361.555371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.555371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.689082 (E_RNA) where: Base-Base interactions energy: -213.955 where: short stacking energy: -111.361 Base-Backbone interact. energy: 0.235 local terms energy: -147.968891 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -329.032222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.032222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.226778 (E_RNA) where: Base-Base interactions energy: -188.212 where: short stacking energy: -88.542 Base-Backbone interact. energy: 0.105 local terms energy: -141.119875 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -13.196 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: 27 Temperature: 0.900000 Total energy: -625.385082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.385082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.023659 (E_RNA) where: Base-Base interactions energy: -410.459 where: short stacking energy: -207.461 Base-Backbone interact. energy: -0.046 local terms energy: -215.518907 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -59.844 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -618.052942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.052942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.616226 (E_RNA) where: Base-Base interactions energy: -418.470 where: short stacking energy: -203.769 Base-Backbone interact. energy: -0.565 local terms energy: -208.580907 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -61.851 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -603.129734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.129734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.204706 (E_RNA) where: Base-Base interactions energy: -394.784 where: short stacking energy: -203.798 Base-Backbone interact. energy: -0.032 local terms energy: -208.389148 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -55.697 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: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -572.301721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.301721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.993275 (E_RNA) where: Base-Base interactions energy: -381.475 where: short stacking energy: -181.696 Base-Backbone interact. energy: -0.101 local terms energy: -191.417142 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -524.157998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.157998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.441723 (E_RNA) where: Base-Base interactions energy: -345.011 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.864 local terms energy: -178.566481 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -499.364731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.364731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.379118 (E_RNA) where: Base-Base interactions energy: -319.037 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.142 local terms energy: -189.199689 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 9.014 (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: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -453.423442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.423442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.234152 (E_RNA) where: Base-Base interactions energy: -296.826 where: short stacking energy: -145.147 Base-Backbone interact. energy: -0.213 local terms energy: -157.195817 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -383.387845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.387845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.157149 (E_RNA) where: Base-Base interactions energy: -261.152 where: short stacking energy: -102.624 Base-Backbone interact. energy: 2.344 local terms energy: -125.348658 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -377.670179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.670179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.751965 (E_RNA) where: Base-Base interactions energy: -230.495 where: short stacking energy: -105.028 Base-Backbone interact. energy: -0.891 local terms energy: -146.365615 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -19.428 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: 27 Temperature: 1.350000 Total energy: -348.889842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.889842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.338865 (E_RNA) where: Base-Base interactions energy: -209.069 where: short stacking energy: -88.613 Base-Backbone interact. energy: -0.226 local terms energy: -140.043847 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -10.040 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -632.834153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.834153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.915907 (E_RNA) where: Base-Base interactions energy: -420.548 where: short stacking energy: -204.526 Base-Backbone interact. energy: -0.318 local terms energy: -222.049745 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -62.645 Dist. restrs. and SS energy: 10.082 (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: 28 Temperature: 0.950000 Total energy: -610.371339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.371339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.427719 (E_RNA) where: Base-Base interactions energy: -410.367 where: short stacking energy: -210.696 Base-Backbone interact. energy: -0.170 local terms energy: -199.890834 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -61.626 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -580.527491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.527491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.147690 (E_RNA) where: Base-Base interactions energy: -383.325 where: short stacking energy: -182.780 Base-Backbone interact. energy: -0.306 local terms energy: -197.517202 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -587.495449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.495449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.704748 (E_RNA) where: Base-Base interactions energy: -389.459 where: short stacking energy: -189.949 Base-Backbone interact. energy: -0.051 local terms energy: -198.194475 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -51.180 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: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -523.959727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.959727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.929219 (E_RNA) where: Base-Base interactions energy: -348.415 where: short stacking energy: -167.966 Base-Backbone interact. energy: 3.727 local terms energy: -187.241316 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -536.438290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.438290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.904896 (E_RNA) where: Base-Base interactions energy: -368.821 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.783 local terms energy: -167.301342 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -438.510456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.510456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.629666 (E_RNA) where: Base-Base interactions energy: -299.621 where: short stacking energy: -133.192 Base-Backbone interact. energy: 0.497 local terms energy: -139.506173 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -27.639 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: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -441.379669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.379669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.029534 (E_RNA) where: Base-Base interactions energy: -284.316 where: short stacking energy: -136.776 Base-Backbone interact. energy: 2.465 local terms energy: -160.178283 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -379.432610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.432610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.174947 (E_RNA) where: Base-Base interactions energy: -238.683 where: short stacking energy: -119.893 Base-Backbone interact. energy: -0.251 local terms energy: -141.241317 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -335.687959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.687959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.074220 (E_RNA) where: Base-Base interactions energy: -196.914 where: short stacking energy: -94.235 Base-Backbone interact. energy: 1.715 local terms energy: -140.874763 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -19.016 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -628.019347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.019347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.694953 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -214.339 Base-Backbone interact. energy: -0.191 local terms energy: -218.288298 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -66.002 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -596.570848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.570848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.767549 (E_RNA) where: Base-Base interactions energy: -391.953 where: short stacking energy: -202.928 Base-Backbone interact. energy: -0.052 local terms energy: -204.762175 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -63.086 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -572.128277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.128277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.447530 (E_RNA) where: Base-Base interactions energy: -363.341 where: short stacking energy: -185.775 Base-Backbone interact. energy: -0.238 local terms energy: -208.869259 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -565.656491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.656491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.534027 (E_RNA) where: Base-Base interactions energy: -371.612 where: short stacking energy: -173.998 Base-Backbone interact. energy: -0.085 local terms energy: -194.837521 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -563.800030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.800030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.538589 (E_RNA) where: Base-Base interactions energy: -383.810 where: short stacking energy: -170.936 Base-Backbone interact. energy: -1.098 local terms energy: -187.630687 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 8.739 (S_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: 29 Temperature: 1.150000 Total energy: -541.679008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.679008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.438791 (E_RNA) where: Base-Base interactions energy: -382.194 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.385 local terms energy: -159.859472 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -481.571627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.571627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.790308 (E_RNA) where: Base-Base interactions energy: -313.914 where: short stacking energy: -132.818 Base-Backbone interact. energy: -0.509 local terms energy: -167.367142 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -404.489173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.489173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.787163 (E_RNA) where: Base-Base interactions energy: -256.028 where: short stacking energy: -132.965 Base-Backbone interact. energy: 0.931 local terms energy: -149.690134 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -371.887814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.887814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.272517 (E_RNA) where: Base-Base interactions energy: -243.117 where: short stacking energy: -107.231 Base-Backbone interact. energy: -2.353 local terms energy: -126.802574 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -14.977 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: 29 Temperature: 1.350000 Total energy: -329.361835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.361835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.005184 (E_RNA) where: Base-Base interactions energy: -203.800 where: short stacking energy: -114.819 Base-Backbone interact. energy: -0.965 local terms energy: -125.239988 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -10.210 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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -623.235043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.235043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.986132 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -207.838 Base-Backbone interact. energy: -0.274 local terms energy: -211.701614 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -63.683 Dist. restrs. and SS energy: 10.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -613.089735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.089735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.150113 (E_RNA) where: Base-Base interactions energy: -402.920 where: short stacking energy: -205.722 Base-Backbone interact. energy: -0.025 local terms energy: -210.205407 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -61.064 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: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -592.719671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.719671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.700308 (E_RNA) where: Base-Base interactions energy: -387.938 where: short stacking energy: -189.149 Base-Backbone interact. energy: -0.406 local terms energy: -205.355643 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -565.670166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.670166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.734087 (E_RNA) where: Base-Base interactions energy: -365.743 where: short stacking energy: -172.748 Base-Backbone interact. energy: 0.989 local terms energy: -200.980157 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -584.350415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.350415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.663929 (E_RNA) where: Base-Base interactions energy: -403.477 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.672 local terms energy: -180.514479 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -521.570769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.570769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.056341 (E_RNA) where: Base-Base interactions energy: -355.202 where: short stacking energy: -181.737 Base-Backbone interact. energy: -0.248 local terms energy: -174.606380 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: 8.486 (S_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: 30 Temperature: 1.200000 Total energy: -465.681329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.681329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.805775 (E_RNA) where: Base-Base interactions energy: -310.021 where: short stacking energy: -125.924 Base-Backbone interact. energy: -1.544 local terms energy: -154.240823 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -32.100 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: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -386.671517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.671517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.501444 (E_RNA) where: Base-Base interactions energy: -246.008 where: short stacking energy: -118.387 Base-Backbone interact. energy: 1.081 local terms energy: -142.574728 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -373.276909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.276909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.514796 (E_RNA) where: Base-Base interactions energy: -227.319 where: short stacking energy: -100.076 Base-Backbone interact. energy: 1.312 local terms energy: -147.507706 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -376.891888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.891888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.499718 (E_RNA) where: Base-Base interactions energy: -239.681 where: short stacking energy: -102.140 Base-Backbone interact. energy: -0.358 local terms energy: -139.460243 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 2.608 (S_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: 31 Temperature: 0.900000 Total energy: -647.489393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.489393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.208150 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -223.796 Base-Backbone interact. energy: -0.691 local terms energy: -226.196481 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -66.693 Dist. restrs. and SS energy: 9.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -612.700072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.700072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.056894 (E_RNA) where: Base-Base interactions energy: -408.270 where: short stacking energy: -203.900 Base-Backbone interact. energy: -0.110 local terms energy: -204.677086 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -57.727 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: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -567.774376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.774376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.840908 (E_RNA) where: Base-Base interactions energy: -371.216 where: short stacking energy: -189.516 Base-Backbone interact. energy: -0.867 local terms energy: -195.757943 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -52.111 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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -595.132019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.746955 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.490 local terms energy: -184.067286 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -563.093364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.093364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.194460 (E_RNA) where: Base-Base interactions energy: -379.406 where: short stacking energy: -175.598 Base-Backbone interact. energy: 1.477 local terms energy: -185.265400 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -46.011 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: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -540.752794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.752794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.782150 (E_RNA) where: Base-Base interactions energy: -370.354 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.518 local terms energy: -177.909921 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 8.029 (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: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -477.844764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.844764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.899047 (E_RNA) where: Base-Base interactions energy: -311.330 where: short stacking energy: -138.925 Base-Backbone interact. energy: 1.111 local terms energy: -167.679976 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -380.900281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.900281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.325901 (E_RNA) where: Base-Base interactions energy: -231.072 where: short stacking energy: -113.115 Base-Backbone interact. energy: -0.230 local terms energy: -150.023893 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -340.927944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.927944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.033510 (E_RNA) where: Base-Base interactions energy: -212.130 where: short stacking energy: -98.609 Base-Backbone interact. energy: 0.557 local terms energy: -129.460433 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -12.080 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -401.412395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.412395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.824899 (E_RNA) where: Base-Base interactions energy: -263.500 where: short stacking energy: -111.336 Base-Backbone interact. energy: -0.615 local terms energy: -137.709775 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -633.070377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.070377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.143064 (E_RNA) where: Base-Base interactions energy: -418.415 where: short stacking energy: -210.216 Base-Backbone interact. energy: -0.036 local terms energy: -224.692064 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -62.946 Dist. restrs. and SS energy: 10.073 (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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -607.111436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.111436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.383020 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -205.778 Base-Backbone interact. energy: -0.474 local terms energy: -202.477729 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -61.236 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: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -623.413041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.413041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.547695 (E_RNA) where: Base-Base interactions energy: -433.354 where: short stacking energy: -176.726 Base-Backbone interact. energy: -0.595 local terms energy: -189.599105 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -577.167884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.167884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.338361 (E_RNA) where: Base-Base interactions energy: -381.013 where: short stacking energy: -183.200 Base-Backbone interact. energy: -0.249 local terms energy: -196.075646 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -556.073703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.073703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.398305 (E_RNA) where: Base-Base interactions energy: -379.804 where: short stacking energy: -186.371 Base-Backbone interact. energy: -0.137 local terms energy: -176.457829 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -45.112 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: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -539.054200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.054200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.444103 (E_RNA) where: Base-Base interactions energy: -361.732 where: short stacking energy: -182.093 Base-Backbone interact. energy: -0.084 local terms energy: -184.627506 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -461.960739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.960739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.278142 (E_RNA) where: Base-Base interactions energy: -310.450 where: short stacking energy: -141.761 Base-Backbone interact. energy: 1.057 local terms energy: -152.885920 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -32.581 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -354.742635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.742635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.856824 (E_RNA) where: Base-Base interactions energy: -215.308 where: short stacking energy: -101.486 Base-Backbone interact. energy: 0.501 local terms energy: -140.050270 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -14.659 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: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -439.149989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.149989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.592794 (E_RNA) where: Base-Base interactions energy: -294.196 where: short stacking energy: -123.111 Base-Backbone interact. energy: -0.479 local terms energy: -144.917542 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -18.743 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: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -334.138525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.138525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.241410 (E_RNA) where: Base-Base interactions energy: -202.199 where: short stacking energy: -98.955 Base-Backbone interact. energy: -0.599 local terms energy: -131.442825 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -12.215 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: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -641.259781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.259781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.180515 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -219.586 Base-Backbone interact. energy: -0.059 local terms energy: -218.473858 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -67.826 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -653.281637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.281637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.389187 (E_RNA) where: Base-Base interactions energy: -447.271 where: short stacking energy: -188.616 Base-Backbone interact. energy: -0.170 local terms energy: -205.948075 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -47.196 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: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -605.472196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.472196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.922907 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -175.811 Base-Backbone interact. energy: -0.172 local terms energy: -206.302742 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -567.277228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.277228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468420 (E_RNA) where: Base-Base interactions energy: -382.111 where: short stacking energy: -185.807 Base-Backbone interact. energy: -0.160 local terms energy: -185.196932 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -49.746 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: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -533.773541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.773541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.151962 (E_RNA) where: Base-Base interactions energy: -346.965 where: short stacking energy: -163.004 Base-Backbone interact. energy: 0.100 local terms energy: -187.287494 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -45.688 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: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -543.175537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.175537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.454301 (E_RNA) where: Base-Base interactions energy: -361.590 where: short stacking energy: -182.811 Base-Backbone interact. energy: -0.079 local terms energy: -189.785466 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -54.712 Dist. restrs. and SS energy: 8.279 (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: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -451.681161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.681161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.286567 (E_RNA) where: Base-Base interactions energy: -291.731 where: short stacking energy: -116.948 Base-Backbone interact. energy: -0.861 local terms energy: -159.695261 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -373.542205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.542205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.784892 (E_RNA) where: Base-Base interactions energy: -241.963 where: short stacking energy: -98.795 Base-Backbone interact. energy: -0.410 local terms energy: -131.412224 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -401.949094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.949094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.370991 (E_RNA) where: Base-Base interactions energy: -248.419 where: short stacking energy: -111.554 Base-Backbone interact. energy: -0.890 local terms energy: -153.062911 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -326.274925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.274925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.617590 (E_RNA) where: Base-Base interactions energy: -203.541 where: short stacking energy: -101.050 Base-Backbone interact. energy: -0.459 local terms energy: -122.617967 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -679.660459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.660459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.234367 (E_RNA) where: Base-Base interactions energy: -471.624 where: short stacking energy: -198.708 Base-Backbone interact. energy: -0.773 local terms energy: -207.837060 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -48.639 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: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -624.457897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.457897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.266176 (E_RNA) where: Base-Base interactions energy: -422.546 where: short stacking energy: -195.257 Base-Backbone interact. energy: 0.371 local terms energy: -211.091199 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -60.267 Dist. restrs. and SS energy: 8.808 (S_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: 34 Temperature: 1.000000 Total energy: -596.692336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.692336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.863918 (E_RNA) where: Base-Base interactions energy: -389.882 where: short stacking energy: -198.755 Base-Backbone interact. energy: -0.232 local terms energy: -206.749635 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -61.413 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -530.506284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.506284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.547058 (E_RNA) where: Base-Base interactions energy: -340.071 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.676 local terms energy: -189.800002 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -45.586 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: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -528.389570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.389570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.744392 (E_RNA) where: Base-Base interactions energy: -349.929 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.053 local terms energy: -178.762132 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -529.959911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.959911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.391801 (E_RNA) where: Base-Base interactions energy: -346.110 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.342 local terms energy: -190.939510 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -58.083 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -474.833013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.833013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.077377 (E_RNA) where: Base-Base interactions energy: -337.319 where: short stacking energy: -135.072 Base-Backbone interact. energy: 5.374 local terms energy: -143.133151 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -24.259 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -440.348836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.348836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.497808 (E_RNA) where: Base-Base interactions energy: -290.361 where: short stacking energy: -119.890 Base-Backbone interact. energy: 0.409 local terms energy: -150.545993 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -405.733944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.733944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.815081 (E_RNA) where: Base-Base interactions energy: -265.033 where: short stacking energy: -124.777 Base-Backbone interact. energy: -1.383 local terms energy: -139.399845 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -32.395 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: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -323.531663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.531663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.997718 (E_RNA) where: Base-Base interactions energy: -192.094 where: short stacking energy: -96.470 Base-Backbone interact. energy: -0.311 local terms energy: -131.592960 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -660.457289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.457289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.576542 (E_RNA) where: Base-Base interactions energy: -467.074 where: short stacking energy: -199.715 Base-Backbone interact. energy: 0.688 local terms energy: -194.190191 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -50.565 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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -625.800132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.800132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.422796 (E_RNA) where: Base-Base interactions energy: -432.956 where: short stacking energy: -207.408 Base-Backbone interact. energy: 1.011 local terms energy: -203.477716 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: 9.623 (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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -601.741319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.741319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.851790 (E_RNA) where: Base-Base interactions energy: -395.421 where: short stacking energy: -197.920 Base-Backbone interact. energy: -0.276 local terms energy: -206.154752 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -61.282 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: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -552.656336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.656336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.656336 (E_RNA) where: Base-Base interactions energy: -351.010 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.682 local terms energy: -200.963848 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -512.844666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.844666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.154343 (E_RNA) where: Base-Base interactions energy: -345.768 where: short stacking energy: -152.792 Base-Backbone interact. energy: -0.391 local terms energy: -166.996220 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -36.115 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: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -520.662507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.662507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.993378 (E_RNA) where: Base-Base interactions energy: -359.690 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.185 local terms energy: -171.119222 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 10.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -476.575457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.575457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.577120 (E_RNA) where: Base-Base interactions energy: -324.424 where: short stacking energy: -134.877 Base-Backbone interact. energy: -0.483 local terms energy: -151.670247 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -26.914 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: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -463.070441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.070441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.391808 (E_RNA) where: Base-Base interactions energy: -309.749 where: short stacking energy: -134.561 Base-Backbone interact. energy: -0.468 local terms energy: -153.175345 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -24.106 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: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -440.516553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.516553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.463039 (E_RNA) where: Base-Base interactions energy: -280.153 where: short stacking energy: -127.779 Base-Backbone interact. energy: -0.530 local terms energy: -160.780848 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -25.269 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: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -332.204486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.204486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.290021 (E_RNA) where: Base-Base interactions energy: -203.113 where: short stacking energy: -90.134 Base-Backbone interact. energy: 1.485 local terms energy: -130.661528 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -18.347 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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -642.307221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.307221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.792596 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -201.282 Base-Backbone interact. energy: -0.026 local terms energy: -225.936761 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -66.547 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -649.541412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.541412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.544268 (E_RNA) where: Base-Base interactions energy: -450.036 where: short stacking energy: -189.287 Base-Backbone interact. energy: -1.280 local terms energy: -198.228250 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -586.104933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.104933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.581032 (E_RNA) where: Base-Base interactions energy: -381.381 where: short stacking energy: -186.145 Base-Backbone interact. energy: -0.081 local terms energy: -205.118589 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -59.167 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: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -553.942774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.942774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.396163 (E_RNA) where: Base-Base interactions energy: -366.677 where: short stacking energy: -177.862 Base-Backbone interact. energy: -0.450 local terms energy: -187.269606 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -551.118893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.118893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.117669 (E_RNA) where: Base-Base interactions energy: -358.388 where: short stacking energy: -172.731 Base-Backbone interact. energy: 0.150 local terms energy: -201.879396 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 8.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -453.994432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.994432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.914971 (E_RNA) where: Base-Base interactions energy: -297.653 where: short stacking energy: -132.432 Base-Backbone interact. energy: -0.289 local terms energy: -156.973134 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -27.994 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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -487.699696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.699696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.708304 (E_RNA) where: Base-Base interactions energy: -319.992 where: short stacking energy: -115.152 Base-Backbone interact. energy: -1.781 local terms energy: -165.934382 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -432.975297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.975297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.060491 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -117.714 Base-Backbone interact. energy: -1.099 local terms energy: -150.877317 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -424.006741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.006741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.124611 (E_RNA) where: Base-Base interactions energy: -283.107 where: short stacking energy: -148.143 Base-Backbone interact. energy: -0.387 local terms energy: -140.630227 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -30.522 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: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -348.529975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.529975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.034700 (E_RNA) where: Base-Base interactions energy: -211.091 where: short stacking energy: -102.216 Base-Backbone interact. energy: -0.030 local terms energy: -137.913506 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -26.703 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: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -648.951824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.951824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.110552 (E_RNA) where: Base-Base interactions energy: -429.151 where: short stacking energy: -208.825 Base-Backbone interact. energy: -0.131 local terms energy: -228.828164 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -68.204 Dist. restrs. and SS energy: 9.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -628.420108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.420108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.575263 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -194.071 Base-Backbone interact. energy: -0.379 local terms energy: -198.233565 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -48.745 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: 37 Temperature: 1.000000 Total energy: -588.493490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.493490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.813057 (E_RNA) where: Base-Base interactions energy: -397.606 where: short stacking energy: -191.529 Base-Backbone interact. energy: 2.754 local terms energy: -193.960229 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -55.916 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: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -559.634167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.634167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.713487 (E_RNA) where: Base-Base interactions energy: -370.697 where: short stacking energy: -184.028 Base-Backbone interact. energy: 0.076 local terms energy: -189.092270 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -53.791 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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -550.648160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.648160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.521409 (E_RNA) where: Base-Base interactions energy: -362.334 where: short stacking energy: -170.489 Base-Backbone interact. energy: 1.525 local terms energy: -198.712456 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -473.094394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.094394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.554887 (E_RNA) where: Base-Base interactions energy: -325.384 where: short stacking energy: -141.676 Base-Backbone interact. energy: 1.687 local terms energy: -150.857397 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -471.609999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.609999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.977115 (E_RNA) where: Base-Base interactions energy: -317.553 where: short stacking energy: -126.581 Base-Backbone interact. energy: 1.320 local terms energy: -155.744396 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -30.736 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: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -438.157957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.157957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.324791 (E_RNA) where: Base-Base interactions energy: -300.729 where: short stacking energy: -137.716 Base-Backbone interact. energy: 1.460 local terms energy: -139.055826 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -31.131 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: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -385.609963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.609963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.640272 (E_RNA) where: Base-Base interactions energy: -251.964 where: short stacking energy: -112.880 Base-Backbone interact. energy: -0.845 local terms energy: -132.831985 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -17.979 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: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -356.381222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.381222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.773587 (E_RNA) where: Base-Base interactions energy: -216.502 where: short stacking energy: -104.671 Base-Backbone interact. energy: -0.363 local terms energy: -139.908928 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -650.613975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.613975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.961668 (E_RNA) where: Base-Base interactions energy: -449.709 where: short stacking energy: -194.201 Base-Backbone interact. energy: -0.938 local terms energy: -200.314457 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -626.845944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.845944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.029386 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -204.294 Base-Backbone interact. energy: -0.142 local terms energy: -222.178089 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -68.330 Dist. restrs. and SS energy: 9.183 (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: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -586.750654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.750654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.904680 (E_RNA) where: Base-Base interactions energy: -383.575 where: short stacking energy: -180.950 Base-Backbone interact. energy: -0.207 local terms energy: -203.123203 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -53.452 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: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -577.237587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.237587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.416348 (E_RNA) where: Base-Base interactions energy: -375.148 where: short stacking energy: -189.884 Base-Backbone interact. energy: -0.128 local terms energy: -202.140950 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -54.507 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -557.092556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.092556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.360303 (E_RNA) where: Base-Base interactions energy: -366.137 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.162 local terms energy: -200.061453 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 9.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -445.896685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.896685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.247573 (E_RNA) where: Base-Base interactions energy: -278.021 where: short stacking energy: -124.693 Base-Backbone interact. energy: -0.463 local terms energy: -167.763427 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -30.746 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: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -466.927989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.927989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.203878 (E_RNA) where: Base-Base interactions energy: -314.082 where: short stacking energy: -132.597 Base-Backbone interact. energy: 0.227 local terms energy: -153.349433 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -440.866283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.866283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.043127 (E_RNA) where: Base-Base interactions energy: -287.290 where: short stacking energy: -126.777 Base-Backbone interact. energy: -1.057 local terms energy: -152.696228 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -384.966635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.966635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.206589 (E_RNA) where: Base-Base interactions energy: -242.982 where: short stacking energy: -121.338 Base-Backbone interact. energy: -1.435 local terms energy: -140.788917 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -326.461938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.461938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.558267 (E_RNA) where: Base-Base interactions energy: -215.968 where: short stacking energy: -106.480 Base-Backbone interact. energy: -0.780 local terms energy: -109.810695 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -16.269 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: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -669.905154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.905154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.951619 (E_RNA) where: Base-Base interactions energy: -468.151 where: short stacking energy: -209.598 Base-Backbone interact. energy: -0.417 local terms energy: -201.383529 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -54.502 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -624.069437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.069437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.440027 (E_RNA) where: Base-Base interactions energy: -425.619 where: short stacking energy: -218.140 Base-Backbone interact. energy: -0.062 local terms energy: -207.759554 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -65.108 Dist. restrs. and SS energy: 9.371 (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: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -607.000481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.000481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.027770 (E_RNA) where: Base-Base interactions energy: -392.025 where: short stacking energy: -194.010 Base-Backbone interact. energy: 0.073 local terms energy: -215.075191 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -60.312 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: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -581.222242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.222242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.644545 (E_RNA) where: Base-Base interactions energy: -383.286 where: short stacking energy: -199.165 Base-Backbone interact. energy: 0.168 local terms energy: -206.526123 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -63.508 Dist. restrs. and SS energy: 8.422 (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: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -546.506759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.506759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.600545 (E_RNA) where: Base-Base interactions energy: -360.584 where: short stacking energy: -178.409 Base-Backbone interact. energy: -0.310 local terms energy: -185.706452 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -51.553 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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -489.531034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.531034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.685066 (E_RNA) where: Base-Base interactions energy: -319.004 where: short stacking energy: -153.416 Base-Backbone interact. energy: 0.152 local terms energy: -170.833462 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -36.432 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: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -425.571801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.571801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.077980 (E_RNA) where: Base-Base interactions energy: -286.003 where: short stacking energy: -121.553 Base-Backbone interact. energy: 0.393 local terms energy: -140.467985 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -420.770906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.770906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.821413 (E_RNA) where: Base-Base interactions energy: -262.906 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.604 local terms energy: -157.311559 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -35.411 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: 39 Temperature: 1.300000 Total energy: -397.830021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.830021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.270478 (E_RNA) where: Base-Base interactions energy: -238.593 where: short stacking energy: -105.915 Base-Backbone interact. energy: -0.761 local terms energy: -158.916123 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -350.539669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.539669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.678329 (E_RNA) where: Base-Base interactions energy: -217.599 where: short stacking energy: -81.448 Base-Backbone interact. energy: -0.396 local terms energy: -132.683880 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -16.758 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: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -646.305281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.305281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.287163 (E_RNA) where: Base-Base interactions energy: -440.895 where: short stacking energy: -219.224 Base-Backbone interact. energy: 0.002 local terms energy: -215.394412 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -63.122 Dist. restrs. and SS energy: 9.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -648.690180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.690180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.704235 (E_RNA) where: Base-Base interactions energy: -456.304 where: short stacking energy: -196.992 Base-Backbone interact. energy: 1.613 local terms energy: -194.012703 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.256 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: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -599.043344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.043344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.655466 (E_RNA) where: Base-Base interactions energy: -391.773 where: short stacking energy: -198.183 Base-Backbone interact. energy: 0.564 local terms energy: -208.446353 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -565.355165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.355165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.883077 (E_RNA) where: Base-Base interactions energy: -370.849 where: short stacking energy: -183.378 Base-Backbone interact. energy: -0.938 local terms energy: -202.095449 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -569.327415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.327415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.764844 (E_RNA) where: Base-Base interactions energy: -388.981 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.167 local terms energy: -180.616913 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -533.268031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.268031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.306591 (E_RNA) where: Base-Base interactions energy: -351.376 where: short stacking energy: -160.006 Base-Backbone interact. energy: 0.770 local terms energy: -182.701072 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -473.113413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.113413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.215342 (E_RNA) where: Base-Base interactions energy: -311.156 where: short stacking energy: -143.844 Base-Backbone interact. energy: 1.054 local terms energy: -163.113754 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -404.677789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.677789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.677789 (E_RNA) where: Base-Base interactions energy: -261.449 where: short stacking energy: -113.609 Base-Backbone interact. energy: -0.551 local terms energy: -142.677625 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -375.402917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.402917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.409690 (E_RNA) where: Base-Base interactions energy: -253.980 where: short stacking energy: -107.652 Base-Backbone interact. energy: -1.086 local terms energy: -120.343855 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -23.108 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: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -389.542095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.542095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.487652 (E_RNA) where: Base-Base interactions energy: -246.225 where: short stacking energy: -127.963 Base-Backbone interact. energy: -0.708 local terms energy: -146.555275 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 3.946 (S_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: 41 Temperature: 0.900000 Total energy: -629.718623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.718623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.006984 (E_RNA) where: Base-Base interactions energy: -419.969 where: short stacking energy: -216.013 Base-Backbone interact. energy: -0.468 local terms energy: -219.569948 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -62.992 Dist. restrs. and SS energy: 10.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -639.518423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.518423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.518423 (E_RNA) where: Base-Base interactions energy: -453.214 where: short stacking energy: -189.411 Base-Backbone interact. energy: 1.638 local terms energy: -187.941869 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -42.654 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: 41 Temperature: 1.000000 Total energy: -606.521639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.521639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.756847 (E_RNA) where: Base-Base interactions energy: -394.677 where: short stacking energy: -184.882 Base-Backbone interact. energy: -0.255 local terms energy: -212.825196 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -54.153 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -556.685407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.685407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.744820 (E_RNA) where: Base-Base interactions energy: -381.699 where: short stacking energy: -166.841 Base-Backbone interact. energy: 3.062 local terms energy: -178.107505 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -548.657588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.657588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.242153 (E_RNA) where: Base-Base interactions energy: -358.386 where: short stacking energy: -176.969 Base-Backbone interact. energy: -0.111 local terms energy: -199.744969 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -54.022 Dist. restrs. and SS energy: 9.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -528.893754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.893754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.078098 (E_RNA) where: Base-Base interactions energy: -347.329 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.640 local terms energy: -181.109221 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -44.306 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: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -460.732429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.732429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.077481 (E_RNA) where: Base-Base interactions energy: -293.721 where: short stacking energy: -133.829 Base-Backbone interact. energy: -0.261 local terms energy: -167.095723 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -385.454219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.454219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.791523 (E_RNA) where: Base-Base interactions energy: -231.970 where: short stacking energy: -113.721 Base-Backbone interact. energy: 2.295 local terms energy: -156.116230 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -364.517762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.517762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.796366 (E_RNA) where: Base-Base interactions energy: -229.874 where: short stacking energy: -108.749 Base-Backbone interact. energy: -0.406 local terms energy: -134.516513 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -369.567564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.567564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.192687 (E_RNA) where: Base-Base interactions energy: -238.118 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.542 local terms energy: -134.533259 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -649.878388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.878388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.878388 (E_RNA) where: Base-Base interactions energy: -445.767 where: short stacking energy: -194.425 Base-Backbone interact. energy: -0.431 local terms energy: -203.680089 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -631.170927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.170927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.899791 (E_RNA) where: Base-Base interactions energy: -429.559 where: short stacking energy: -214.377 Base-Backbone interact. energy: -0.095 local terms energy: -212.246241 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -62.905 Dist. restrs. and SS energy: 10.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -600.695303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.695303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.173816 (E_RNA) where: Base-Base interactions energy: -401.905 where: short stacking energy: -210.389 Base-Backbone interact. energy: -0.221 local terms energy: -199.047861 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -61.858 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -562.505315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.505315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.596551 (E_RNA) where: Base-Base interactions energy: -384.585 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.850 local terms energy: -177.160637 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -38.880 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: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -562.385534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.385534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.276216 (E_RNA) where: Base-Base interactions energy: -377.348 where: short stacking energy: -185.674 Base-Backbone interact. energy: -0.167 local terms energy: -195.761787 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: 10.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -519.299909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.299909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.583567 (E_RNA) where: Base-Base interactions energy: -345.960 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.084 local terms energy: -173.540096 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -44.407 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: 42 Temperature: 1.200000 Total energy: -447.907460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.907460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.924753 (E_RNA) where: Base-Base interactions energy: -297.215 where: short stacking energy: -142.874 Base-Backbone interact. energy: -0.252 local terms energy: -150.458410 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -366.659972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.659972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.934350 (E_RNA) where: Base-Base interactions energy: -227.182 where: short stacking energy: -96.000 Base-Backbone interact. energy: 0.145 local terms energy: -139.897323 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -364.451315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.451315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.914619 (E_RNA) where: Base-Base interactions energy: -238.776 where: short stacking energy: -118.442 Base-Backbone interact. energy: 0.564 local terms energy: -126.703304 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -23.386 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: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -376.301240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.301240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.695779 (E_RNA) where: Base-Base interactions energy: -223.936 where: short stacking energy: -107.201 Base-Backbone interact. energy: -0.412 local terms energy: -152.347426 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -641.473268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.473268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.866028 (E_RNA) where: Base-Base interactions energy: -442.581 where: short stacking energy: -197.180 Base-Backbone interact. energy: 0.282 local terms energy: -199.567686 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -640.438919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.438919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.001433 (E_RNA) where: Base-Base interactions energy: -427.815 where: short stacking energy: -205.483 Base-Backbone interact. energy: -0.091 local terms energy: -222.094597 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -64.183 Dist. restrs. and SS energy: 9.563 (S_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: 43 Temperature: 1.000000 Total energy: -594.894418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.894418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.275004 (E_RNA) where: Base-Base interactions energy: -399.023 where: short stacking energy: -196.226 Base-Backbone interact. energy: 0.121 local terms energy: -196.372913 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -59.682 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -569.525729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.525729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.874759 (E_RNA) where: Base-Base interactions energy: -377.387 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.987 local terms energy: -191.500819 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -561.447870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.447870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.638975 (E_RNA) where: Base-Base interactions energy: -372.847 where: short stacking energy: -185.511 Base-Backbone interact. energy: -0.122 local terms energy: -197.670123 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -63.763 Dist. restrs. and SS energy: 9.191 (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: 43 Temperature: 1.150000 Total energy: -517.979654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.979654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.123392 (E_RNA) where: Base-Base interactions energy: -334.629 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.725 local terms energy: -182.768957 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -435.556007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.556007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.631266 (E_RNA) where: Base-Base interactions energy: -283.036 where: short stacking energy: -125.804 Base-Backbone interact. energy: -1.109 local terms energy: -151.485462 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -34.556 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: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -415.856356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.856356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.092736 (E_RNA) where: Base-Base interactions energy: -250.440 where: short stacking energy: -113.514 Base-Backbone interact. energy: -0.363 local terms energy: -165.290192 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -358.693499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.693499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.340624 (E_RNA) where: Base-Base interactions energy: -225.942 where: short stacking energy: -91.636 Base-Backbone interact. energy: -0.980 local terms energy: -132.417917 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -331.493183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.493183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.551162 (E_RNA) where: Base-Base interactions energy: -213.985 where: short stacking energy: -89.442 Base-Backbone interact. energy: -0.523 local terms energy: -117.043590 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -15.619 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: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -663.200272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.200272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.359315 (E_RNA) where: Base-Base interactions energy: -461.148 where: short stacking energy: -203.992 Base-Backbone interact. energy: -1.423 local terms energy: -200.788725 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -622.589501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.589501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.884753 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -214.120 Base-Backbone interact. energy: -0.019 local terms energy: -205.372860 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -65.943 Dist. restrs. and SS energy: 10.295 (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: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -597.486675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.486675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.602354 (E_RNA) where: Base-Base interactions energy: -397.902 where: short stacking energy: -200.447 Base-Backbone interact. energy: -0.479 local terms energy: -199.221292 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -57.936 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: 44 Temperature: 1.050000 Total energy: -569.455714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.455714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.863685 (E_RNA) where: Base-Base interactions energy: -389.595 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.330 local terms energy: -179.938765 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -580.948154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.948154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.506937 (E_RNA) where: Base-Base interactions energy: -388.236 where: short stacking energy: -186.332 Base-Backbone interact. energy: -0.064 local terms energy: -202.206988 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -58.252 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -515.440212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.440212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.582131 (E_RNA) where: Base-Base interactions energy: -328.839 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.365 local terms energy: -187.378316 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -410.920505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.920505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.284086 (E_RNA) where: Base-Base interactions energy: -247.046 where: short stacking energy: -123.991 Base-Backbone interact. energy: 0.252 local terms energy: -164.490504 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -408.302906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.302906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.757246 (E_RNA) where: Base-Base interactions energy: -255.320 where: short stacking energy: -134.108 Base-Backbone interact. energy: -0.421 local terms energy: -153.016032 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -338.150921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.150921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.332177 (E_RNA) where: Base-Base interactions energy: -205.596 where: short stacking energy: -95.973 Base-Backbone interact. energy: -0.656 local terms energy: -132.079954 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -17.470 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: 44 Temperature: 1.350000 Total energy: -332.037361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.037361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.264435 (E_RNA) where: Base-Base interactions energy: -201.920 where: short stacking energy: -81.886 Base-Backbone interact. energy: 0.041 local terms energy: -130.385399 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -667.703155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.703155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.826792 (E_RNA) where: Base-Base interactions energy: -459.226 where: short stacking energy: -207.001 Base-Backbone interact. energy: 0.452 local terms energy: -209.053299 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -50.795 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: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -630.352875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.352875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.120477 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -208.345 Base-Backbone interact. energy: -0.104 local terms energy: -219.973625 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -66.506 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -595.453613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.453613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.922072 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -196.469 Base-Backbone interact. energy: 0.015 local terms energy: -204.649659 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -58.024 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -573.550670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.550670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.042446 (E_RNA) where: Base-Base interactions energy: -398.786 where: short stacking energy: -176.602 Base-Backbone interact. energy: -1.197 local terms energy: -174.059584 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -554.144752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.144752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778606 (E_RNA) where: Base-Base interactions energy: -375.553 where: short stacking energy: -173.360 Base-Backbone interact. energy: -0.067 local terms energy: -188.157882 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: 9.634 (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: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -509.556981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.556981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.899147 (E_RNA) where: Base-Base interactions energy: -344.257 where: short stacking energy: -154.343 Base-Backbone interact. energy: -1.113 local terms energy: -164.529362 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -46.865 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: 45 Temperature: 1.200000 Total energy: -440.743611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.743611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.781083 (E_RNA) where: Base-Base interactions energy: -269.462 where: short stacking energy: -143.873 Base-Backbone interact. energy: 0.085 local terms energy: -171.404096 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -37.267 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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -408.925245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.925245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.976322 (E_RNA) where: Base-Base interactions energy: -253.267 where: short stacking energy: -116.195 Base-Backbone interact. energy: -0.076 local terms energy: -155.633161 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -28.142 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: 45 Temperature: 1.300000 Total energy: -332.908875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.908875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.999105 (E_RNA) where: Base-Base interactions energy: -198.345 where: short stacking energy: -88.170 Base-Backbone interact. energy: 2.244 local terms energy: -136.898312 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -5.083 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -325.733713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.733713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.235592 (E_RNA) where: Base-Base interactions energy: -204.130 where: short stacking energy: -98.774 Base-Backbone interact. energy: 1.896 local terms energy: -124.001697 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -625.578124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.578124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.231073 (E_RNA) where: Base-Base interactions energy: -426.808 where: short stacking energy: -211.181 Base-Backbone interact. energy: -0.688 local terms energy: -207.735065 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -63.096 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -631.806428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.806428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.214485 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -178.218 Base-Backbone interact. energy: -1.613 local terms energy: -197.537631 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -48.168 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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -606.729033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.729033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.391410 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -204.980 Base-Backbone interact. energy: -0.091 local terms energy: -202.406284 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -57.998 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -586.628423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.628423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.846965 (E_RNA) where: Base-Base interactions energy: -403.808 where: short stacking energy: -166.816 Base-Backbone interact. energy: -1.103 local terms energy: -181.935791 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -40.632 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: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -537.651803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.651803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.016817 (E_RNA) where: Base-Base interactions energy: -350.587 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.117 local terms energy: -197.312152 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 10.365 (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: 46 Temperature: 1.150000 Total energy: -520.877606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.877606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.919015 (E_RNA) where: Base-Base interactions energy: -336.561 where: short stacking energy: -155.256 Base-Backbone interact. energy: 1.346 local terms energy: -185.703905 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -53.090 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: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -448.797508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.797508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.117462 (E_RNA) where: Base-Base interactions energy: -289.718 where: short stacking energy: -137.221 Base-Backbone interact. energy: -1.559 local terms energy: -157.840261 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -33.650 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: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -408.703289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.703289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.923477 (E_RNA) where: Base-Base interactions energy: -268.566 where: short stacking energy: -126.908 Base-Backbone interact. energy: 4.433 local terms energy: -144.790638 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -351.435171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.435171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.545885 (E_RNA) where: Base-Base interactions energy: -233.412 where: short stacking energy: -104.954 Base-Backbone interact. energy: 0.157 local terms energy: -118.290637 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -8.449 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: 46 Temperature: 1.350000 Total energy: -333.359687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.359687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.490736 (E_RNA) where: Base-Base interactions energy: -199.315 where: short stacking energy: -92.458 Base-Backbone interact. energy: -0.858 local terms energy: -133.318551 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -8.038 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: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -636.544265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.544265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.983476 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -205.105 Base-Backbone interact. energy: -0.007 local terms energy: -223.200207 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -64.184 Dist. restrs. and SS energy: 9.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -642.774419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.774419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.886939 (E_RNA) where: Base-Base interactions energy: -454.348 where: short stacking energy: -187.803 Base-Backbone interact. energy: -0.962 local terms energy: -187.576920 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -614.960493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.960493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.520944 (E_RNA) where: Base-Base interactions energy: -413.587 where: short stacking energy: -207.817 Base-Backbone interact. energy: 2.070 local terms energy: -204.004153 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -59.061 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: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -556.477874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.477874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.627246 (E_RNA) where: Base-Base interactions energy: -374.123 where: short stacking energy: -149.042 Base-Backbone interact. energy: 0.106 local terms energy: -182.609637 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -36.921 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: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -565.557537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.557537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.836707 (E_RNA) where: Base-Base interactions energy: -380.861 where: short stacking energy: -183.261 Base-Backbone interact. energy: 0.402 local terms energy: -194.377899 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -57.340 Dist. restrs. and SS energy: 9.279 (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: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -463.405755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.405755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.635768 (E_RNA) where: Base-Base interactions energy: -281.477 where: short stacking energy: -139.918 Base-Backbone interact. energy: -0.271 local terms energy: -181.887679 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -29.836 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: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -504.196643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.196643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.389649 (E_RNA) where: Base-Base interactions energy: -326.419 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.137 local terms energy: -177.833632 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -50.386 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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -388.102920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.102920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.159766 (E_RNA) where: Base-Base interactions energy: -242.832 where: short stacking energy: -116.128 Base-Backbone interact. energy: -0.797 local terms energy: -144.530659 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -20.815 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: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -346.771054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.771054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.076213 (E_RNA) where: Base-Base interactions energy: -222.411 where: short stacking energy: -98.071 Base-Backbone interact. energy: 0.328 local terms energy: -124.993185 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -316.502953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.502953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.743631 (E_RNA) where: Base-Base interactions energy: -194.747 where: short stacking energy: -98.600 Base-Backbone interact. energy: -0.655 local terms energy: -121.341289 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -636.044033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.044033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.838834 (E_RNA) where: Base-Base interactions energy: -430.976 where: short stacking energy: -206.542 Base-Backbone interact. energy: -0.280 local terms energy: -214.583357 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -61.396 Dist. restrs. and SS energy: 9.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -658.107490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.107490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.285405 (E_RNA) where: Base-Base interactions energy: -461.530 where: short stacking energy: -179.384 Base-Backbone interact. energy: -0.437 local terms energy: -196.318965 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -46.990 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: 48 Temperature: 1.000000 Total energy: -602.377352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.377352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.539291 (E_RNA) where: Base-Base interactions energy: -396.048 where: short stacking energy: -207.316 Base-Backbone interact. energy: -0.338 local terms energy: -206.153670 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -580.699196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.699196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.206626 (E_RNA) where: Base-Base interactions energy: -390.329 where: short stacking energy: -163.353 Base-Backbone interact. energy: 0.737 local terms energy: -191.614169 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -533.175738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.175738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.330171 (E_RNA) where: Base-Base interactions energy: -361.781 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.185 local terms energy: -180.363673 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -478.560192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.560192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.092845 (E_RNA) where: Base-Base interactions energy: -303.389 where: short stacking energy: -139.630 Base-Backbone interact. energy: 0.094 local terms energy: -175.797981 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -474.543543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.543543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.678144 (E_RNA) where: Base-Base interactions energy: -312.316 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.842 local terms energy: -161.519697 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -38.407 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: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -361.361422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.361422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.501607 (E_RNA) where: Base-Base interactions energy: -223.067 where: short stacking energy: -112.111 Base-Backbone interact. energy: -0.970 local terms energy: -137.465086 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -23.239 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: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -359.116358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.116358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.203064 (E_RNA) where: Base-Base interactions energy: -213.551 where: short stacking energy: -108.870 Base-Backbone interact. energy: 5.055 local terms energy: -150.707368 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -325.013984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.013984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.447266 (E_RNA) where: Base-Base interactions energy: -191.305 where: short stacking energy: -89.753 Base-Backbone interact. energy: -0.809 local terms energy: -133.332759 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -641.624247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.624247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.568294 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -199.938 Base-Backbone interact. energy: 0.553 local terms energy: -217.925018 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -63.124 Dist. restrs. and SS energy: 8.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -654.809638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.809638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.823816 (E_RNA) where: Base-Base interactions energy: -456.773 where: short stacking energy: -188.536 Base-Backbone interact. energy: 0.303 local terms energy: -198.354192 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -49.444 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: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -593.663263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917435 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -202.121 Base-Backbone interact. energy: 0.807 local terms energy: -202.239426 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -60.816 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -556.584623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.584623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.300461 (E_RNA) where: Base-Base interactions energy: -355.419 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.271 local terms energy: -209.610987 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 8.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -558.906062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.906062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.901532 (E_RNA) where: Base-Base interactions energy: -380.599 where: short stacking energy: -153.773 Base-Backbone interact. energy: 1.342 local terms energy: -180.644595 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -451.823525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.823525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.212983 (E_RNA) where: Base-Base interactions energy: -281.633 where: short stacking energy: -128.510 Base-Backbone interact. energy: -0.263 local terms energy: -170.317685 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -28.880 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: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -467.193159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.193159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.713199 (E_RNA) where: Base-Base interactions energy: -299.804 where: short stacking energy: -134.071 Base-Backbone interact. energy: -0.362 local terms energy: -167.547302 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -34.005 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: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -369.066085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.066085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.367742 (E_RNA) where: Base-Base interactions energy: -222.157 where: short stacking energy: -103.922 Base-Backbone interact. energy: 0.288 local terms energy: -147.498638 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -343.114660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.114660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.487948 (E_RNA) where: Base-Base interactions energy: -199.370 where: short stacking energy: -90.339 Base-Backbone interact. energy: 1.887 local terms energy: -146.004820 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -15.641 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: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -293.206411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.206411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.848519 (E_RNA) where: Base-Base interactions energy: -171.547 where: short stacking energy: -92.439 Base-Backbone interact. energy: -0.411 local terms energy: -128.891395 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 7.642 (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: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -673.321807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.321807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.213299 (E_RNA) where: Base-Base interactions energy: -466.915 where: short stacking energy: -193.288 Base-Backbone interact. energy: 1.157 local terms energy: -208.455554 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -50.413 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: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -641.234324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.234324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.402248 (E_RNA) where: Base-Base interactions energy: -444.120 where: short stacking energy: -221.894 Base-Backbone interact. energy: -0.157 local terms energy: -207.124795 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -63.808 Dist. restrs. and SS energy: 10.168 (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: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -580.077832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.077832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.028735 (E_RNA) where: Base-Base interactions energy: -385.392 where: short stacking energy: -189.476 Base-Backbone interact. energy: 1.165 local terms energy: -204.802523 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 8.951 (S_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: 50 Temperature: 1.050000 Total energy: -579.631710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.631710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.757899 (E_RNA) where: Base-Base interactions energy: -389.177 where: short stacking energy: -193.144 Base-Backbone interact. energy: -0.073 local terms energy: -190.507895 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -554.493422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.493422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.549575 (E_RNA) where: Base-Base interactions energy: -373.962 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.054 local terms energy: -180.533806 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -43.521 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: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -477.454796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.454796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.553268 (E_RNA) where: Base-Base interactions energy: -313.174 where: short stacking energy: -147.493 Base-Backbone interact. energy: 1.115 local terms energy: -165.493816 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -45.284 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: 50 Temperature: 1.200000 Total energy: -465.931083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.931083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.136551 (E_RNA) where: Base-Base interactions energy: -302.219 where: short stacking energy: -142.488 Base-Backbone interact. energy: -0.695 local terms energy: -163.222365 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -36.585 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: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -361.561909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.561909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.071862 (E_RNA) where: Base-Base interactions energy: -221.134 where: short stacking energy: -108.661 Base-Backbone interact. energy: 0.984 local terms energy: -141.921871 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -16.406 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: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -337.950163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.950163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.009460 (E_RNA) where: Base-Base interactions energy: -202.640 where: short stacking energy: -91.630 Base-Backbone interact. energy: -0.424 local terms energy: -134.945840 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -335.567612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.567612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.639169 (E_RNA) where: Base-Base interactions energy: -212.349 where: short stacking energy: -103.085 Base-Backbone interact. energy: -0.759 local terms energy: -122.531310 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -672.054702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.054702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.556385 (E_RNA) where: Base-Base interactions energy: -466.368 where: short stacking energy: -194.378 Base-Backbone interact. energy: -1.388 local terms energy: -204.800446 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -601.517734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.517734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.173348 (E_RNA) where: Base-Base interactions energy: -394.445 where: short stacking energy: -199.707 Base-Backbone interact. energy: -0.044 local terms energy: -216.684140 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -53.664 Dist. restrs. and SS energy: 9.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -616.422241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.422241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.957009 (E_RNA) where: Base-Base interactions energy: -419.254 where: short stacking energy: -200.108 Base-Backbone interact. energy: -0.101 local terms energy: -206.602066 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -63.135 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -552.984998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.984998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.183732 (E_RNA) where: Base-Base interactions energy: -367.329 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.623 local terms energy: -185.231440 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -556.113854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.113854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383325 (E_RNA) where: Base-Base interactions energy: -371.182 where: short stacking energy: -185.669 Base-Backbone interact. energy: -0.111 local terms energy: -185.091118 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.006 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: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -513.223781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.223781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.522357 (E_RNA) where: Base-Base interactions energy: -338.769 where: short stacking energy: -161.064 Base-Backbone interact. energy: -1.609 local terms energy: -173.144322 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -502.396047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.396047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.655216 (E_RNA) where: Base-Base interactions energy: -314.816 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.663 local terms energy: -187.176120 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -46.175 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: 51 Temperature: 1.250000 Total energy: -373.232970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.232970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.651533 (E_RNA) where: Base-Base interactions energy: -225.066 where: short stacking energy: -98.027 Base-Backbone interact. energy: -0.412 local terms energy: -148.173394 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -19.206 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: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -363.715325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.715325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.810873 (E_RNA) where: Base-Base interactions energy: -231.100 where: short stacking energy: -110.849 Base-Backbone interact. energy: -0.439 local terms energy: -132.271807 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -21.523 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: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -326.566592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.566592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.608755 (E_RNA) where: Base-Base interactions energy: -213.339 where: short stacking energy: -102.746 Base-Backbone interact. energy: -0.479 local terms energy: -112.790179 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -17.237 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: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -668.807831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.807831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.255874 (E_RNA) where: Base-Base interactions energy: -464.204 where: short stacking energy: -192.877 Base-Backbone interact. energy: 0.817 local terms energy: -205.869456 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -47.019 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -613.914968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.914968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.986687 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -206.630 Base-Backbone interact. energy: 0.347 local terms energy: -209.034320 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: 9.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -623.732040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.732040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.358184 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -215.094 Base-Backbone interact. energy: -0.071 local terms energy: -210.489490 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -67.665 Dist. restrs. and SS energy: 9.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -547.456674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.456674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.867362 (E_RNA) where: Base-Base interactions energy: -363.816 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.544 local terms energy: -183.507304 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -45.490 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: 52 Temperature: 1.100000 Total energy: -557.628365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.628365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.320985 (E_RNA) where: Base-Base interactions energy: -368.049 where: short stacking energy: -179.673 Base-Backbone interact. energy: -0.060 local terms energy: -190.212341 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -54.147 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -559.111893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.111893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.535872 (E_RNA) where: Base-Base interactions energy: -364.117 where: short stacking energy: -179.779 Base-Backbone interact. energy: -0.026 local terms energy: -195.393500 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -507.744156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.744156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.077886 (E_RNA) where: Base-Base interactions energy: -333.057 where: short stacking energy: -151.296 Base-Backbone interact. energy: -0.192 local terms energy: -174.828468 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -422.231958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.231958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.635977 (E_RNA) where: Base-Base interactions energy: -269.248 where: short stacking energy: -135.847 Base-Backbone interact. energy: -0.798 local terms energy: -152.589120 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -33.737 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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -344.208468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.208468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.958304 (E_RNA) where: Base-Base interactions energy: -212.436 where: short stacking energy: -99.903 Base-Backbone interact. energy: -0.683 local terms energy: -131.839319 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -367.143454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.143454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.460472 (E_RNA) where: Base-Base interactions energy: -235.973 where: short stacking energy: -117.110 Base-Backbone interact. energy: 0.414 local terms energy: -131.902079 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -665.668313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.668313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.678138 (E_RNA) where: Base-Base interactions energy: -467.117 where: short stacking energy: -189.954 Base-Backbone interact. energy: -0.868 local terms energy: -197.692271 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -640.172349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.172349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.388501 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -198.651 Base-Backbone interact. energy: 0.329 local terms energy: -216.355371 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -599.143246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.143246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.359920 (E_RNA) where: Base-Base interactions energy: -408.425 where: short stacking energy: -186.117 Base-Backbone interact. energy: -0.136 local terms energy: -199.799052 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 9.217 (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: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -558.753145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.753145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.941277 (E_RNA) where: Base-Base interactions energy: -364.091 where: short stacking energy: -173.346 Base-Backbone interact. energy: 0.422 local terms energy: -195.272225 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -538.442838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.442838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.582893 (E_RNA) where: Base-Base interactions energy: -371.172 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.517 local terms energy: -166.893369 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -41.704 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: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -537.406780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.406780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.576073 (E_RNA) where: Base-Base interactions energy: -363.878 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.686 local terms energy: -173.011510 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -507.213689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.213689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.530072 (E_RNA) where: Base-Base interactions energy: -321.525 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.269 local terms energy: -185.735989 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -402.804874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.804874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.943193 (E_RNA) where: Base-Base interactions energy: -253.471 where: short stacking energy: -125.946 Base-Backbone interact. energy: 1.166 local terms energy: -150.637321 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -27.777 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: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -348.224268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.224268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.956462 (E_RNA) where: Base-Base interactions energy: -214.469 where: short stacking energy: -111.299 Base-Backbone interact. energy: -0.163 local terms energy: -134.324171 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -374.635228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.635228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.807991 (E_RNA) where: Base-Base interactions energy: -239.562 where: short stacking energy: -119.109 Base-Backbone interact. energy: 1.934 local terms energy: -137.179989 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -666.677683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.677683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.912248 (E_RNA) where: Base-Base interactions energy: -458.250 where: short stacking energy: -184.529 Base-Backbone interact. energy: -1.231 local terms energy: -207.431349 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -42.562 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: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -645.726072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.726072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.581909 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -204.283 Base-Backbone interact. energy: -0.712 local terms energy: -224.027218 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -63.088 Dist. restrs. and SS energy: 9.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -597.361937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.361937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.690974 (E_RNA) where: Base-Base interactions energy: -401.428 where: short stacking energy: -184.403 Base-Backbone interact. energy: -0.564 local terms energy: -195.698390 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -588.736249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.736249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.379817 (E_RNA) where: Base-Base interactions energy: -389.705 where: short stacking energy: -188.385 Base-Backbone interact. energy: -0.247 local terms energy: -207.427442 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -59.711 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -555.825151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.825151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430512 (E_RNA) where: Base-Base interactions energy: -379.487 where: short stacking energy: -182.233 Base-Backbone interact. energy: -0.371 local terms energy: -176.572225 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -507.791304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.791304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.221277 (E_RNA) where: Base-Base interactions energy: -334.012 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.583 local terms energy: -173.626221 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -523.702718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.702718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.047423 (E_RNA) where: Base-Base interactions energy: -348.638 where: short stacking energy: -169.885 Base-Backbone interact. energy: 2.464 local terms energy: -177.873758 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -353.354304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.354304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.462436 (E_RNA) where: Base-Base interactions energy: -216.100 where: short stacking energy: -105.837 Base-Backbone interact. energy: 1.938 local terms energy: -139.300559 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -333.013662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.013662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.136074 (E_RNA) where: Base-Base interactions energy: -217.237 where: short stacking energy: -90.531 Base-Backbone interact. energy: -0.736 local terms energy: -115.163370 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -9.769 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: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -340.580561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.580561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.620051 (E_RNA) where: Base-Base interactions energy: -228.166 where: short stacking energy: -91.069 Base-Backbone interact. energy: 0.107 local terms energy: -112.560663 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -18.226 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: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -661.758822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.758822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.817121 (E_RNA) where: Base-Base interactions energy: -454.959 where: short stacking energy: -185.968 Base-Backbone interact. energy: -1.111 local terms energy: -205.747108 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -48.459 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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -625.996096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.996096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.738647 (E_RNA) where: Base-Base interactions energy: -414.803 where: short stacking energy: -199.603 Base-Backbone interact. energy: -0.107 local terms energy: -211.828072 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -60.157 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -621.771388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.771388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.694052 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -205.545 Base-Backbone interact. energy: -0.474 local terms energy: -203.815889 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -66.569 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -598.391393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.391393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.446492 (E_RNA) where: Base-Base interactions energy: -400.295 where: short stacking energy: -202.340 Base-Backbone interact. energy: -0.920 local terms energy: -207.231175 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -62.719 Dist. restrs. and SS energy: 10.055 (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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -538.704339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.704339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.989874 (E_RNA) where: Base-Base interactions energy: -357.819 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.902 local terms energy: -180.269012 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -542.188085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.188085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.770710 (E_RNA) where: Base-Base interactions energy: -356.675 where: short stacking energy: -164.664 Base-Backbone interact. energy: -1.239 local terms energy: -184.856387 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -476.846486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.846486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.086857 (E_RNA) where: Base-Base interactions energy: -335.313 where: short stacking energy: -123.810 Base-Backbone interact. energy: -0.494 local terms energy: -141.279342 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -27.749 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: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -362.376764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.376764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.513432 (E_RNA) where: Base-Base interactions energy: -223.599 where: short stacking energy: -97.833 Base-Backbone interact. energy: -0.723 local terms energy: -138.191660 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -350.378659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.378659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.647334 (E_RNA) where: Base-Base interactions energy: -210.257 where: short stacking energy: -95.632 Base-Backbone interact. energy: 1.347 local terms energy: -141.737321 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -338.301302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.301302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.582252 (E_RNA) where: Base-Base interactions energy: -208.955 where: short stacking energy: -92.243 Base-Backbone interact. energy: 1.211 local terms energy: -130.839147 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -664.833140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.833140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.891418 (E_RNA) where: Base-Base interactions energy: -464.681 where: short stacking energy: -178.263 Base-Backbone interact. energy: -1.017 local terms energy: -199.193377 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -47.209 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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -601.039535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.039535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.456677 (E_RNA) where: Base-Base interactions energy: -393.608 where: short stacking energy: -187.011 Base-Backbone interact. energy: -0.241 local terms energy: -207.607228 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -57.468 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -621.612824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.612824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.235216 (E_RNA) where: Base-Base interactions energy: -411.412 where: short stacking energy: -196.861 Base-Backbone interact. energy: -0.068 local terms energy: -219.755111 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -68.844 Dist. restrs. and SS energy: 9.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -583.199567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.199567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.230910 (E_RNA) where: Base-Base interactions energy: -391.900 where: short stacking energy: -186.367 Base-Backbone interact. energy: -0.132 local terms energy: -200.198409 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 9.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -542.999039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.999039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.018384 (E_RNA) where: Base-Base interactions energy: -361.814 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.385 local terms energy: -180.819491 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -505.952783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.952783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.109246 (E_RNA) where: Base-Base interactions energy: -324.807 where: short stacking energy: -161.463 Base-Backbone interact. energy: 0.817 local terms energy: -182.119204 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -44.739 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: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -466.461258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.461258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.484436 (E_RNA) where: Base-Base interactions energy: -304.680 where: short stacking energy: -132.210 Base-Backbone interact. energy: -0.408 local terms energy: -161.396905 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -386.676711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.676711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.794870 (E_RNA) where: Base-Base interactions energy: -261.145 where: short stacking energy: -96.530 Base-Backbone interact. energy: 0.969 local terms energy: -126.618603 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -358.836154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.836154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.886477 (E_RNA) where: Base-Base interactions energy: -213.727 where: short stacking energy: -108.476 Base-Backbone interact. energy: -0.280 local terms energy: -144.879766 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -24.901 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: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -339.339113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.339113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.681616 (E_RNA) where: Base-Base interactions energy: -205.515 where: short stacking energy: -93.669 Base-Backbone interact. energy: 0.407 local terms energy: -135.573459 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -10.744 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -678.808370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.808370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.036419 (E_RNA) where: Base-Base interactions energy: -467.461 where: short stacking energy: -186.625 Base-Backbone interact. energy: -1.515 local terms energy: -210.059834 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -609.215948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.215948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.665405 (E_RNA) where: Base-Base interactions energy: -410.758 where: short stacking energy: -200.037 Base-Backbone interact. energy: 0.083 local terms energy: -206.990061 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -59.067 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -604.674087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.674087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.221187 (E_RNA) where: Base-Base interactions energy: -394.948 where: short stacking energy: -201.627 Base-Backbone interact. energy: 0.118 local terms energy: -210.390602 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -62.144 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: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -557.477248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.477248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596737 (E_RNA) where: Base-Base interactions energy: -364.455 where: short stacking energy: -182.003 Base-Backbone interact. energy: -0.353 local terms energy: -192.788822 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -51.855 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: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -571.119657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.119657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.580649 (E_RNA) where: Base-Base interactions energy: -384.224 where: short stacking energy: -188.528 Base-Backbone interact. energy: -0.675 local terms energy: -195.681411 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -479.817897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.817897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.862384 (E_RNA) where: Base-Base interactions energy: -325.499 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.910 local terms energy: -153.453568 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -469.410617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.410617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.931395 (E_RNA) where: Base-Base interactions energy: -301.423 where: short stacking energy: -146.147 Base-Backbone interact. energy: -0.056 local terms energy: -168.452561 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -396.225703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.225703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.662780 (E_RNA) where: Base-Base interactions energy: -248.306 where: short stacking energy: -121.417 Base-Backbone interact. energy: 1.861 local terms energy: -150.217118 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -358.666760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.666760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.703995 (E_RNA) where: Base-Base interactions energy: -218.382 where: short stacking energy: -103.492 Base-Backbone interact. energy: 0.547 local terms energy: -140.868986 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -375.472997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.472997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.640543 (E_RNA) where: Base-Base interactions energy: -219.502 where: short stacking energy: -102.960 Base-Backbone interact. energy: -0.523 local terms energy: -155.615666 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -667.391774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.391774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.657606 (E_RNA) where: Base-Base interactions energy: -464.602 where: short stacking energy: -186.497 Base-Backbone interact. energy: -0.589 local terms energy: -202.466747 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -48.963 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: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -621.161955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.161955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.162445 (E_RNA) where: Base-Base interactions energy: -420.815 where: short stacking energy: -200.988 Base-Backbone interact. energy: -0.071 local terms energy: -209.276153 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: 9.000 (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: 58 Temperature: 1.000000 Total energy: -601.097259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.097259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.440535 (E_RNA) where: Base-Base interactions energy: -393.650 where: short stacking energy: -204.239 Base-Backbone interact. energy: -0.268 local terms energy: -207.521819 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -62.781 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -569.969184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.969184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.554637 (E_RNA) where: Base-Base interactions energy: -378.697 where: short stacking energy: -183.578 Base-Backbone interact. energy: 0.621 local terms energy: -192.478423 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -53.687 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -559.685491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.685491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.630564 (E_RNA) where: Base-Base interactions energy: -375.756 where: short stacking energy: -174.420 Base-Backbone interact. energy: -0.465 local terms energy: -192.409325 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: 8.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -516.959530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.959530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.234964 (E_RNA) where: Base-Base interactions energy: -340.692 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.428 local terms energy: -176.114990 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -40.629 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: 58 Temperature: 1.200000 Total energy: -470.371210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.371210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.435962 (E_RNA) where: Base-Base interactions energy: -293.135 where: short stacking energy: -146.829 Base-Backbone interact. energy: 0.225 local terms energy: -177.526238 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -365.452390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.452390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.667387 (E_RNA) where: Base-Base interactions energy: -227.794 where: short stacking energy: -99.659 Base-Backbone interact. energy: 0.454 local terms energy: -138.326882 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -15.565 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: 58 Temperature: 1.300000 Total energy: -395.189850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.189850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.490509 (E_RNA) where: Base-Base interactions energy: -256.500 where: short stacking energy: -109.474 Base-Backbone interact. energy: -0.454 local terms energy: -138.535783 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -14.284 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -325.080271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.080271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.443641 (E_RNA) where: Base-Base interactions energy: -187.786 where: short stacking energy: -90.540 Base-Backbone interact. energy: 0.721 local terms energy: -138.377888 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -18.432 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: 59 Temperature: 0.900000 Total energy: -669.760082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.760082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.948815 (E_RNA) where: Base-Base interactions energy: -461.921 where: short stacking energy: -184.154 Base-Backbone interact. energy: -1.152 local terms energy: -206.875182 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -605.641655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.641655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.089403 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -192.889 Base-Backbone interact. energy: -0.098 local terms energy: -208.924613 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -621.384681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.384681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.242421 (E_RNA) where: Base-Base interactions energy: -403.955 where: short stacking energy: -200.952 Base-Backbone interact. energy: -0.180 local terms energy: -226.107855 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -66.398 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -593.746770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.746770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.843318 (E_RNA) where: Base-Base interactions energy: -404.079 where: short stacking energy: -189.307 Base-Backbone interact. energy: -0.315 local terms energy: -198.450011 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -56.927 Dist. restrs. and SS energy: 9.097 (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: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -553.376656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.376656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.542525 (E_RNA) where: Base-Base interactions energy: -368.685 where: short stacking energy: -177.347 Base-Backbone interact. energy: -0.804 local terms energy: -184.053596 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -521.577756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.577756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.778063 (E_RNA) where: Base-Base interactions energy: -348.484 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.143 local terms energy: -173.151201 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -42.130 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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -461.187686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.187686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.073443 (E_RNA) where: Base-Base interactions energy: -302.239 where: short stacking energy: -136.851 Base-Backbone interact. energy: -0.785 local terms energy: -159.049171 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -418.861457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.861457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.346152 (E_RNA) where: Base-Base interactions energy: -273.468 where: short stacking energy: -130.255 Base-Backbone interact. energy: -1.132 local terms energy: -144.746299 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -371.111591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.111591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.298004 (E_RNA) where: Base-Base interactions energy: -226.625 where: short stacking energy: -126.237 Base-Backbone interact. energy: -0.286 local terms energy: -144.387165 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -27.009 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: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -360.660808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.660808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.839184 (E_RNA) where: Base-Base interactions energy: -215.553 where: short stacking energy: -115.911 Base-Backbone interact. energy: -0.703 local terms energy: -144.583207 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -26.146 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: 60 Temperature: 0.900000 Total energy: -688.791082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.791082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.146038 (E_RNA) where: Base-Base interactions energy: -483.935 where: short stacking energy: -194.197 Base-Backbone interact. energy: -0.774 local terms energy: -204.436745 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -47.812 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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -602.321212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.321212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.571300 (E_RNA) where: Base-Base interactions energy: -404.599 where: short stacking energy: -191.911 Base-Backbone interact. energy: 0.075 local terms energy: -198.046474 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -52.378 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: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -609.804287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.804287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.152881 (E_RNA) where: Base-Base interactions energy: -408.441 where: short stacking energy: -192.149 Base-Backbone interact. energy: 1.244 local terms energy: -211.955316 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: 9.349 (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: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -573.670827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.670827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.306321 (E_RNA) where: Base-Base interactions energy: -378.384 where: short stacking energy: -184.987 Base-Backbone interact. energy: -1.256 local terms energy: -203.666574 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -548.386905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.386905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.524289 (E_RNA) where: Base-Base interactions energy: -357.137 where: short stacking energy: -175.213 Base-Backbone interact. energy: -0.187 local terms energy: -192.200795 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -45.803 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: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -499.478650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.478650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.786200 (E_RNA) where: Base-Base interactions energy: -329.637 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.835 local terms energy: -169.314066 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -43.182 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: 60 Temperature: 1.200000 Total energy: -449.344101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.344101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.827131 (E_RNA) where: Base-Base interactions energy: -285.917 where: short stacking energy: -141.406 Base-Backbone interact. energy: -1.135 local terms energy: -162.775053 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -427.090587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.090587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.783044 (E_RNA) where: Base-Base interactions energy: -292.630 where: short stacking energy: -126.482 Base-Backbone interact. energy: 0.181 local terms energy: -135.334621 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -365.284999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.284999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.605757 (E_RNA) where: Base-Base interactions energy: -222.032 where: short stacking energy: -108.089 Base-Backbone interact. energy: 0.358 local terms energy: -143.932327 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -332.995719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.995719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.554920 (E_RNA) where: Base-Base interactions energy: -196.301 where: short stacking energy: -93.406 Base-Backbone interact. energy: 1.880 local terms energy: -139.134430 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -673.661849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.661849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.994736 (E_RNA) where: Base-Base interactions energy: -473.484 where: short stacking energy: -191.289 Base-Backbone interact. energy: 1.512 local terms energy: -202.022151 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -49.714 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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -637.251899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.251899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.571981 (E_RNA) where: Base-Base interactions energy: -420.585 where: short stacking energy: -211.085 Base-Backbone interact. energy: -0.137 local terms energy: -226.849406 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -68.511 Dist. restrs. and SS energy: 10.320 (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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -608.203649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.203649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.698470 (E_RNA) where: Base-Base interactions energy: -390.850 where: short stacking energy: -196.488 Base-Backbone interact. energy: 0.405 local terms energy: -218.253388 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -59.503 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -607.865003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.865003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.542499 (E_RNA) where: Base-Base interactions energy: -417.733 where: short stacking energy: -194.375 Base-Backbone interact. energy: -0.888 local terms energy: -197.921367 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -563.452508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.452508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.022500 (E_RNA) where: Base-Base interactions energy: -372.699 where: short stacking energy: -183.732 Base-Backbone interact. energy: -0.045 local terms energy: -191.278536 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -461.427146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.427146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.685375 (E_RNA) where: Base-Base interactions energy: -290.965 where: short stacking energy: -140.718 Base-Backbone interact. energy: -0.650 local terms energy: -170.070649 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -456.582469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.582469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.203678 (E_RNA) where: Base-Base interactions energy: -313.285 where: short stacking energy: -140.197 Base-Backbone interact. energy: -0.431 local terms energy: -143.487985 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -374.736429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.736429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.010629 (E_RNA) where: Base-Base interactions energy: -220.383 where: short stacking energy: -114.158 Base-Backbone interact. energy: -0.441 local terms energy: -154.186513 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -425.344667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.344667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.650801 (E_RNA) where: Base-Base interactions energy: -279.081 where: short stacking energy: -131.816 Base-Backbone interact. energy: -1.862 local terms energy: -144.708446 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -307.223708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.223708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.920636 (E_RNA) where: Base-Base interactions energy: -187.970 where: short stacking energy: -81.420 Base-Backbone interact. energy: 0.006 local terms energy: -119.956039 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -676.008449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.008449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.394230 (E_RNA) where: Base-Base interactions energy: -480.273 where: short stacking energy: -197.601 Base-Backbone interact. energy: 0.184 local terms energy: -196.305584 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -627.300450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.300450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.302413 (E_RNA) where: Base-Base interactions energy: -417.642 where: short stacking energy: -206.377 Base-Backbone interact. energy: -0.004 local terms energy: -218.655885 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -63.700 Dist. restrs. and SS energy: 9.002 (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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -608.241773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.241773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.593177 (E_RNA) where: Base-Base interactions energy: -410.153 where: short stacking energy: -189.401 Base-Backbone interact. energy: -0.040 local terms energy: -198.400216 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -58.873 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -588.647667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.647667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.921800 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -192.896 Base-Backbone interact. energy: 0.212 local terms energy: -198.474726 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -568.409743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.409743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.430629 (E_RNA) where: Base-Base interactions energy: -385.424 where: short stacking energy: -195.465 Base-Backbone interact. energy: -0.206 local terms energy: -182.800523 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -459.645500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.645500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.938129 (E_RNA) where: Base-Base interactions energy: -298.495 where: short stacking energy: -136.365 Base-Backbone interact. energy: -0.274 local terms energy: -161.168443 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -478.741136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.741136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.769933 (E_RNA) where: Base-Base interactions energy: -322.239 where: short stacking energy: -157.337 Base-Backbone interact. energy: 1.082 local terms energy: -157.612274 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -386.604177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.604177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.752570 (E_RNA) where: Base-Base interactions energy: -250.726 where: short stacking energy: -112.448 Base-Backbone interact. energy: -0.632 local terms energy: -135.393709 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -347.729316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.729316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.917043 (E_RNA) where: Base-Base interactions energy: -200.075 where: short stacking energy: -84.463 Base-Backbone interact. energy: -0.441 local terms energy: -147.401016 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -13.063 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: 62 Temperature: 1.350000 Total energy: -329.269356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.269356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.515890 (E_RNA) where: Base-Base interactions energy: -199.073 where: short stacking energy: -87.110 Base-Backbone interact. energy: -2.897 local terms energy: -127.545750 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -12.286 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -675.360046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.360046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.587665 (E_RNA) where: Base-Base interactions energy: -477.920 where: short stacking energy: -191.494 Base-Backbone interact. energy: 3.206 local terms energy: -200.873089 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -616.832153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.832153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.909893 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -196.846 Base-Backbone interact. energy: -0.260 local terms energy: -211.506362 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -59.137 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -623.201940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.201940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.039664 (E_RNA) where: Base-Base interactions energy: -411.147 where: short stacking energy: -203.057 Base-Backbone interact. energy: -0.343 local terms energy: -221.550474 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -65.408 Dist. restrs. and SS energy: 9.838 (S_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: 63 Temperature: 1.050000 Total energy: -571.403256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.403256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.461525 (E_RNA) where: Base-Base interactions energy: -372.727 where: short stacking energy: -184.285 Base-Backbone interact. energy: -0.147 local terms energy: -198.588220 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -53.271 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -566.727357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.727357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433336 (E_RNA) where: Base-Base interactions energy: -378.647 where: short stacking energy: -174.210 Base-Backbone interact. energy: -0.054 local terms energy: -196.732104 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -55.385 Dist. restrs. and SS energy: 8.706 (S_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: 63 Temperature: 1.150000 Total energy: -499.614019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.614019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.446952 (E_RNA) where: Base-Base interactions energy: -327.279 where: short stacking energy: -156.025 Base-Backbone interact. energy: 0.481 local terms energy: -173.648644 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -35.971 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: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -424.313579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.313579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.861697 (E_RNA) where: Base-Base interactions energy: -279.878 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.382 local terms energy: -144.601409 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -41.767 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: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -372.412477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.412477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.605490 (E_RNA) where: Base-Base interactions energy: -231.661 where: short stacking energy: -108.546 Base-Backbone interact. energy: -0.871 local terms energy: -140.073059 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -352.451574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.451574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.569831 (E_RNA) where: Base-Base interactions energy: -212.551 where: short stacking energy: -115.438 Base-Backbone interact. energy: 1.007 local terms energy: -141.026569 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -19.105 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: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -332.408147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.408147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.294567 (E_RNA) where: Base-Base interactions energy: -209.722 where: short stacking energy: -104.737 Base-Backbone interact. energy: 0.094 local terms energy: -123.666354 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -9.318 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -659.131874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.131874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.253766 (E_RNA) where: Base-Base interactions energy: -465.099 where: short stacking energy: -185.007 Base-Backbone interact. energy: 0.893 local terms energy: -195.048049 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -615.720894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.720894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.756540 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -193.313 Base-Backbone interact. energy: 0.719 local terms energy: -210.477716 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -60.989 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -601.686541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.686541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.219607 (E_RNA) where: Base-Base interactions energy: -417.446 where: short stacking energy: -208.567 Base-Backbone interact. energy: -0.100 local terms energy: -193.672902 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: 9.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -580.992931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.992931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.335439 (E_RNA) where: Base-Base interactions energy: -377.408 where: short stacking energy: -186.737 Base-Backbone interact. energy: -0.263 local terms energy: -203.664270 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -58.776 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -573.269037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.269037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.021831 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -173.808 Base-Backbone interact. energy: -0.687 local terms energy: -193.720113 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: 9.753 (S_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: 64 Temperature: 1.150000 Total energy: -488.896005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.896005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.959376 (E_RNA) where: Base-Base interactions energy: -320.162 where: short stacking energy: -145.257 Base-Backbone interact. energy: -0.106 local terms energy: -168.692126 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -41.908 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: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -447.754999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.754999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.096833 (E_RNA) where: Base-Base interactions energy: -277.946 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.235 local terms energy: -169.916096 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -377.683318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.683318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.905947 (E_RNA) where: Base-Base interactions energy: -233.560 where: short stacking energy: -104.946 Base-Backbone interact. energy: -0.491 local terms energy: -143.855392 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -18.299 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: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -339.755666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.755666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.121363 (E_RNA) where: Base-Base interactions energy: -199.157 where: short stacking energy: -100.682 Base-Backbone interact. energy: -0.621 local terms energy: -140.343411 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -21.255 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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -331.304965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.304965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.441275 (E_RNA) where: Base-Base interactions energy: -188.358 where: short stacking energy: -87.742 Base-Backbone interact. energy: -0.266 local terms energy: -142.817825 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -672.997361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.997361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.199966 (E_RNA) where: Base-Base interactions energy: -465.478 where: short stacking energy: -195.748 Base-Backbone interact. energy: -1.628 local terms energy: -206.094652 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -632.520344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.520344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.922810 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -193.046 Base-Backbone interact. energy: 0.917 local terms energy: -210.312594 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -55.592 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: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -616.659805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.659805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.936119 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -206.496 Base-Backbone interact. energy: -0.213 local terms energy: -204.281983 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -61.969 Dist. restrs. and SS energy: 9.276 (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: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -590.157207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.157207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.238398 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -197.788 Base-Backbone interact. energy: 0.898 local terms energy: -192.911844 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: 9.081 (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: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -569.857164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.857164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.071670 (E_RNA) where: Base-Base interactions energy: -369.401 where: short stacking energy: -177.797 Base-Backbone interact. energy: 0.726 local terms energy: -201.396802 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -56.794 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: 65 Temperature: 1.150000 Total energy: -523.205340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.205340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.382126 (E_RNA) where: Base-Base interactions energy: -336.041 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.734 local terms energy: -186.607036 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -45.685 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: 65 Temperature: 1.200000 Total energy: -440.965715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.965715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.139573 (E_RNA) where: Base-Base interactions energy: -296.599 where: short stacking energy: -143.618 Base-Backbone interact. energy: 5.788 local terms energy: -150.328883 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -39.439 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: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -343.312014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.312014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.431990 (E_RNA) where: Base-Base interactions energy: -209.591 where: short stacking energy: -107.110 Base-Backbone interact. energy: -0.030 local terms energy: -133.811136 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -345.407358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.407358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.862306 (E_RNA) where: Base-Base interactions energy: -213.454 where: short stacking energy: -111.320 Base-Backbone interact. energy: -0.425 local terms energy: -131.983520 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -347.173656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.173656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.157541 (E_RNA) where: Base-Base interactions energy: -210.257 where: short stacking energy: -83.186 Base-Backbone interact. energy: -0.303 local terms energy: -137.597568 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -658.020772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.020772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.085049 (E_RNA) where: Base-Base interactions energy: -452.673 where: short stacking energy: -184.606 Base-Backbone interact. energy: -0.774 local terms energy: -204.638584 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -603.792267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.792267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.830815 (E_RNA) where: Base-Base interactions energy: -396.458 where: short stacking energy: -185.194 Base-Backbone interact. energy: 0.538 local terms energy: -207.910982 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -53.156 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: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -598.778167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.778167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.935874 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -190.942 Base-Backbone interact. energy: -1.026 local terms energy: -202.777755 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -61.173 Dist. restrs. and SS energy: 9.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -606.540888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.540888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.040565 (E_RNA) where: Base-Base interactions energy: -404.725 where: short stacking energy: -197.667 Base-Backbone interact. energy: -0.950 local terms energy: -210.365606 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -63.884 Dist. restrs. and SS energy: 9.500 (S_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: 66 Temperature: 1.100000 Total energy: -559.717034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.717034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.831084 (E_RNA) where: Base-Base interactions energy: -379.652 where: short stacking energy: -193.800 Base-Backbone interact. energy: 1.217 local terms energy: -181.396003 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -54.851 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -534.985889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.985889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.468141 (E_RNA) where: Base-Base interactions energy: -350.788 where: short stacking energy: -168.210 Base-Backbone interact. energy: 0.822 local terms energy: -185.501933 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -456.232305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.232305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.865937 (E_RNA) where: Base-Base interactions energy: -286.945 where: short stacking energy: -142.144 Base-Backbone interact. energy: 0.600 local terms energy: -170.521110 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -364.858031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.858031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.530180 (E_RNA) where: Base-Base interactions energy: -226.815 where: short stacking energy: -113.843 Base-Backbone interact. energy: 1.180 local terms energy: -139.894982 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -24.679 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: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -368.340321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.340321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.549641 (E_RNA) where: Base-Base interactions energy: -222.567 where: short stacking energy: -102.707 Base-Backbone interact. energy: -0.158 local terms energy: -145.824434 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -336.973117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.973117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.519191 (E_RNA) where: Base-Base interactions energy: -199.307 where: short stacking energy: -82.546 Base-Backbone interact. energy: 0.201 local terms energy: -138.413125 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -19.797 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: 67 Temperature: 0.900000 Total energy: -666.465879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.465879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.638558 (E_RNA) where: Base-Base interactions energy: -462.237 where: short stacking energy: -181.601 Base-Backbone interact. energy: 0.359 local terms energy: -204.761127 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -626.496741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.496741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.806564 (E_RNA) where: Base-Base interactions energy: -416.435 where: short stacking energy: -198.259 Base-Backbone interact. energy: -1.473 local terms energy: -217.897799 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: 9.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -591.180499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.180499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.429632 (E_RNA) where: Base-Base interactions energy: -401.175 where: short stacking energy: -183.772 Base-Backbone interact. energy: -0.553 local terms energy: -189.701726 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -593.531626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.531626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.628139 (E_RNA) where: Base-Base interactions energy: -398.899 where: short stacking energy: -195.973 Base-Backbone interact. energy: 0.102 local terms energy: -203.831470 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 9.097 (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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -552.195341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.195341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.736811 (E_RNA) where: Base-Base interactions energy: -373.505 where: short stacking energy: -175.240 Base-Backbone interact. energy: -0.112 local terms energy: -179.120140 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -49.605 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: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -544.084744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.084744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.480799 (E_RNA) where: Base-Base interactions energy: -394.493 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.729 local terms energy: -149.258341 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -445.585608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.585608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.974292 (E_RNA) where: Base-Base interactions energy: -303.458 where: short stacking energy: -147.584 Base-Backbone interact. energy: 1.444 local terms energy: -143.960020 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -363.796339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.796339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.805470 (E_RNA) where: Base-Base interactions energy: -211.913 where: short stacking energy: -90.419 Base-Backbone interact. energy: 0.130 local terms energy: -152.022091 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -19.177 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: 67 Temperature: 1.300000 Total energy: -359.380475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.380475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.952996 (E_RNA) where: Base-Base interactions energy: -216.991 where: short stacking energy: -104.065 Base-Backbone interact. energy: -1.107 local terms energy: -141.855443 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -18.531 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: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -358.128826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.128826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.261287 (E_RNA) where: Base-Base interactions energy: -210.946 where: short stacking energy: -107.065 Base-Backbone interact. energy: -0.487 local terms energy: -146.828673 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -669.594076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.594076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.613058 (E_RNA) where: Base-Base interactions energy: -462.764 where: short stacking energy: -185.041 Base-Backbone interact. energy: -0.216 local terms energy: -206.633375 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -46.754 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: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -620.637283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.637283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.724760 (E_RNA) where: Base-Base interactions energy: -414.206 where: short stacking energy: -202.094 Base-Backbone interact. energy: -0.197 local terms energy: -217.320992 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -64.287 Dist. restrs. and SS energy: 11.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -601.571747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.571747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.661376 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -193.186 Base-Backbone interact. energy: 1.005 local terms energy: -201.098418 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 9.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -578.084373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.084373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365809 (E_RNA) where: Base-Base interactions energy: -399.965 where: short stacking energy: -180.285 Base-Backbone interact. energy: 0.143 local terms energy: -178.544599 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -47.205 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: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -541.485917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.485917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.547643 (E_RNA) where: Base-Base interactions energy: -358.931 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.331 local terms energy: -182.284982 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -42.896 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: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -538.967200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.967200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.278087 (E_RNA) where: Base-Base interactions energy: -353.157 where: short stacking energy: -168.363 Base-Backbone interact. energy: 1.263 local terms energy: -187.383627 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -44.129 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: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -459.725026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.725026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.096167 (E_RNA) where: Base-Base interactions energy: -293.007 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.303 local terms energy: -166.785923 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -36.545 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: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -383.734614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.734614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.872721 (E_RNA) where: Base-Base interactions energy: -242.359 where: short stacking energy: -127.152 Base-Backbone interact. energy: -0.143 local terms energy: -141.370649 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -31.140 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: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -374.585197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.585197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.214159 (E_RNA) where: Base-Base interactions energy: -228.375 where: short stacking energy: -120.722 Base-Backbone interact. energy: 1.740 local terms energy: -148.578463 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -23.081 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: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -338.980022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.980022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.379730 (E_RNA) where: Base-Base interactions energy: -210.062 where: short stacking energy: -89.869 Base-Backbone interact. energy: 1.500 local terms energy: -130.817545 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -667.798835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.798835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.824380 (E_RNA) where: Base-Base interactions energy: -461.657 where: short stacking energy: -186.442 Base-Backbone interact. energy: 0.676 local terms energy: -206.844085 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -50.972 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -630.219847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.219847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.417864 (E_RNA) where: Base-Base interactions energy: -426.452 where: short stacking energy: -210.197 Base-Backbone interact. energy: -0.447 local terms energy: -212.518939 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -59.825 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -607.497861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.497861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.718310 (E_RNA) where: Base-Base interactions energy: -411.912 where: short stacking energy: -200.270 Base-Backbone interact. energy: 0.193 local terms energy: -204.998786 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -57.235 Dist. restrs. and SS energy: 9.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -582.525333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.525333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.797619 (E_RNA) where: Base-Base interactions energy: -380.987 where: short stacking energy: -178.954 Base-Backbone interact. energy: -0.215 local terms energy: -201.596325 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -582.563953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.563953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.669352 (E_RNA) where: Base-Base interactions energy: -394.643 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.322 local terms energy: -187.704680 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -45.117 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: 69 Temperature: 1.150000 Total energy: -515.440160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.440160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.181158 (E_RNA) where: Base-Base interactions energy: -346.181 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.020 local terms energy: -169.980410 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -466.910779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.910779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.719225 (E_RNA) where: Base-Base interactions energy: -298.598 where: short stacking energy: -139.516 Base-Backbone interact. energy: -0.368 local terms energy: -168.752773 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -395.813386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.813386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.866342 (E_RNA) where: Base-Base interactions energy: -265.662 where: short stacking energy: -119.752 Base-Backbone interact. energy: -0.299 local terms energy: -129.905796 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -22.966 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: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -332.770886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.770886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.297198 (E_RNA) where: Base-Base interactions energy: -194.343 where: short stacking energy: -94.412 Base-Backbone interact. energy: -0.323 local terms energy: -138.630812 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -403.174752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.174752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.581708 (E_RNA) where: Base-Base interactions energy: -262.756 where: short stacking energy: -112.277 Base-Backbone interact. energy: -0.923 local terms energy: -139.902156 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -660.130718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.130718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.378588 (E_RNA) where: Base-Base interactions energy: -476.871 where: short stacking energy: -188.852 Base-Backbone interact. energy: 0.539 local terms energy: -184.046893 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -47.199 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -629.882913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.882913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.448378 (E_RNA) where: Base-Base interactions energy: -428.531 where: short stacking energy: -214.978 Base-Backbone interact. energy: -0.410 local terms energy: -210.507576 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -62.517 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -583.358504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.358504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.388168 (E_RNA) where: Base-Base interactions energy: -385.345 where: short stacking energy: -197.249 Base-Backbone interact. energy: -0.209 local terms energy: -197.833819 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -55.450 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: 70 Temperature: 1.050000 Total energy: -592.505118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.505118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.081617 (E_RNA) where: Base-Base interactions energy: -398.806 where: short stacking energy: -180.630 Base-Backbone interact. energy: -0.431 local terms energy: -201.845316 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -59.161 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -578.752594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.752594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.797791 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -173.488 Base-Backbone interact. energy: 1.553 local terms energy: -181.867837 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -518.186902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.186902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.366679 (E_RNA) where: Base-Base interactions energy: -338.081 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.101 local terms energy: -180.184689 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -452.467268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.467268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.875813 (E_RNA) where: Base-Base interactions energy: -299.620 where: short stacking energy: -147.065 Base-Backbone interact. energy: 0.817 local terms energy: -154.071999 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -432.544821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.544821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.299024 (E_RNA) where: Base-Base interactions energy: -280.507 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.355 local terms energy: -152.437583 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -415.047923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.047923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.360343 (E_RNA) where: Base-Base interactions energy: -264.161 where: short stacking energy: -106.632 Base-Backbone interact. energy: 2.035 local terms energy: -153.234363 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -22.047 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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -343.270997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.270997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.492202 (E_RNA) where: Base-Base interactions energy: -197.222 where: short stacking energy: -95.758 Base-Backbone interact. energy: -1.133 local terms energy: -145.137196 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -669.576630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.576630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.612120 (E_RNA) where: Base-Base interactions energy: -470.993 where: short stacking energy: -198.494 Base-Backbone interact. energy: -1.088 local terms energy: -197.531221 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.470 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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -643.349223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.349223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.524938 (E_RNA) where: Base-Base interactions energy: -441.291 where: short stacking energy: -191.773 Base-Backbone interact. energy: -1.221 local terms energy: -210.013425 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: 9.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -591.690196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.690196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.082335 (E_RNA) where: Base-Base interactions energy: -394.803 where: short stacking energy: -191.280 Base-Backbone interact. energy: -0.132 local terms energy: -197.146816 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -601.238728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.238728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.272803 (E_RNA) where: Base-Base interactions energy: -405.808 where: short stacking energy: -198.975 Base-Backbone interact. energy: -0.594 local terms energy: -204.870713 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -575.875261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.875261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.929057 (E_RNA) where: Base-Base interactions energy: -400.279 where: short stacking energy: -164.660 Base-Backbone interact. energy: -1.451 local terms energy: -174.199658 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -40.688 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: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -519.039389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.039389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.187634 (E_RNA) where: Base-Base interactions energy: -350.156 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.095 local terms energy: -168.936349 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -45.446 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: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -457.062921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.062921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.243455 (E_RNA) where: Base-Base interactions energy: -312.177 where: short stacking energy: -138.427 Base-Backbone interact. energy: -0.562 local terms energy: -144.505207 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -35.853 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: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -425.621086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.621086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.820652 (E_RNA) where: Base-Base interactions energy: -272.930 where: short stacking energy: -126.715 Base-Backbone interact. energy: -0.525 local terms energy: -152.365828 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -28.280 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: 71 Temperature: 1.300000 Total energy: -414.779293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.779293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.212169 (E_RNA) where: Base-Base interactions energy: -274.061 where: short stacking energy: -124.151 Base-Backbone interact. energy: 1.272 local terms energy: -142.422324 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -13.454 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -335.699862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.699862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.255356 (E_RNA) where: Base-Base interactions energy: -206.795 where: short stacking energy: -100.260 Base-Backbone interact. energy: -0.491 local terms energy: -128.969253 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -658.195190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.195190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.341968 (E_RNA) where: Base-Base interactions energy: -461.126 where: short stacking energy: -182.511 Base-Backbone interact. energy: -1.248 local terms energy: -195.968786 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -41.193 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: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -624.820092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.820092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.227823 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -200.083 Base-Backbone interact. energy: -1.028 local terms energy: -218.004150 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: 9.408 (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: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -606.067177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.067177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.281551 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -198.456 Base-Backbone interact. energy: -0.634 local terms energy: -201.217911 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: 9.214 (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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -574.653766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.653766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.198274 (E_RNA) where: Base-Base interactions energy: -383.118 where: short stacking energy: -182.640 Base-Backbone interact. energy: -0.217 local terms energy: -191.863493 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -54.118 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: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -615.061528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.061528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.279277 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -195.764 Base-Backbone interact. energy: -0.362 local terms energy: -188.632253 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.868 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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -543.052239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.052239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.288978 (E_RNA) where: Base-Base interactions energy: -353.551 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.936 local terms energy: -188.801769 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -41.909 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: 72 Temperature: 1.200000 Total energy: -463.796902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.796902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.879899 (E_RNA) where: Base-Base interactions energy: -295.428 where: short stacking energy: -133.634 Base-Backbone interact. energy: -0.333 local terms energy: -168.119533 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -29.033 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: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -416.092886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.092886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.370387 (E_RNA) where: Base-Base interactions energy: -268.021 where: short stacking energy: -128.257 Base-Backbone interact. energy: -0.819 local terms energy: -147.530270 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -423.939797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.939797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.968668 (E_RNA) where: Base-Base interactions energy: -281.408 where: short stacking energy: -113.867 Base-Backbone interact. energy: -1.320 local terms energy: -141.240311 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -339.886855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.886855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.019363 (E_RNA) where: Base-Base interactions energy: -202.877 where: short stacking energy: -100.093 Base-Backbone interact. energy: -0.716 local terms energy: -136.426448 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -20.308 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: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -661.909155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.909155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.909155 (E_RNA) where: Base-Base interactions energy: -460.739 where: short stacking energy: -196.252 Base-Backbone interact. energy: -0.853 local terms energy: -200.317326 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -47.445 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: 73 Temperature: 0.950000 Total energy: -645.223848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.223848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.265695 (E_RNA) where: Base-Base interactions energy: -436.890 where: short stacking energy: -202.489 Base-Backbone interact. energy: -0.091 local terms energy: -218.284942 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -60.194 Dist. restrs. and SS energy: 10.042 (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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -608.338594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.338594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.703730 (E_RNA) where: Base-Base interactions energy: -404.093 where: short stacking energy: -192.098 Base-Backbone interact. energy: -0.581 local terms energy: -213.029579 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -60.788 Dist. restrs. and SS energy: 9.365 (S_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: 73 Temperature: 1.050000 Total energy: -611.249369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.249369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.809599 (E_RNA) where: Base-Base interactions energy: -411.991 where: short stacking energy: -183.263 Base-Backbone interact. energy: -0.296 local terms energy: -199.522784 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -562.653077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.653077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.768691 (E_RNA) where: Base-Base interactions energy: -381.801 where: short stacking energy: -186.619 Base-Backbone interact. energy: 2.362 local terms energy: -183.329502 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -60.299 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: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -510.461474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.461474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.212285 (E_RNA) where: Base-Base interactions energy: -335.458 where: short stacking energy: -150.012 Base-Backbone interact. energy: 0.704 local terms energy: -176.457426 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -42.571 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: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -526.774476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.774476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.656440 (E_RNA) where: Base-Base interactions energy: -356.752 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.268 local terms energy: -170.636444 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -39.053 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: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -431.060623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.060623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.169086 (E_RNA) where: Base-Base interactions energy: -282.191 where: short stacking energy: -109.585 Base-Backbone interact. energy: -1.461 local terms energy: -147.517516 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -13.261 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -416.554990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.554990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.544856 (E_RNA) where: Base-Base interactions energy: -268.535 where: short stacking energy: -124.395 Base-Backbone interact. energy: -1.628 local terms energy: -147.382630 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -357.709727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.709727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.833817 (E_RNA) where: Base-Base interactions energy: -226.962 where: short stacking energy: -108.848 Base-Backbone interact. energy: 0.121 local terms energy: -130.992454 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -618.934842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.934842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.109506 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -190.412 Base-Backbone interact. energy: -0.408 local terms energy: -210.612527 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -56.615 Dist. restrs. and SS energy: 10.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -644.372735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.372735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.410382 (E_RNA) where: Base-Base interactions energy: -446.152 where: short stacking energy: -184.942 Base-Backbone interact. energy: 0.965 local terms energy: -199.224166 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -45.338 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -632.586886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.586886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.735752 (E_RNA) where: Base-Base interactions energy: -424.446 where: short stacking energy: -186.088 Base-Backbone interact. energy: 0.315 local terms energy: -208.604602 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -51.797 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: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -599.486380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.486380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.923346 (E_RNA) where: Base-Base interactions energy: -408.452 where: short stacking energy: -194.171 Base-Backbone interact. energy: -0.106 local terms energy: -200.365803 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: 9.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -517.082727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.082727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.454163 (E_RNA) where: Base-Base interactions energy: -346.482 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.338 local terms energy: -170.634079 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -39.974 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: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -548.745219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.745219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.428612 (E_RNA) where: Base-Base interactions energy: -361.423 where: short stacking energy: -165.916 Base-Backbone interact. energy: 0.378 local terms energy: -188.383910 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -52.144 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: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -461.909892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.909892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.131647 (E_RNA) where: Base-Base interactions energy: -306.135 where: short stacking energy: -121.511 Base-Backbone interact. energy: -0.828 local terms energy: -155.168575 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -21.162 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: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -433.983617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.983617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.261058 (E_RNA) where: Base-Base interactions energy: -289.236 where: short stacking energy: -133.612 Base-Backbone interact. energy: 2.940 local terms energy: -147.964835 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -26.432 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: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -432.828784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.828784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.981573 (E_RNA) where: Base-Base interactions energy: -293.343 where: short stacking energy: -127.458 Base-Backbone interact. energy: -0.225 local terms energy: -139.413567 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -35.072 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -373.819466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.819466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.438636 (E_RNA) where: Base-Base interactions energy: -243.922 where: short stacking energy: -106.335 Base-Backbone interact. energy: -0.943 local terms energy: -129.573519 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -631.581480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.581480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.683868 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -196.699 Base-Backbone interact. energy: -0.927 local terms energy: -204.358777 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: 10.102 (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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -646.220987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.220987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.700459 (E_RNA) where: Base-Base interactions energy: -448.411 where: short stacking energy: -187.842 Base-Backbone interact. energy: -1.388 local terms energy: -196.901884 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -647.030626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.030626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.231045 (E_RNA) where: Base-Base interactions energy: -445.622 where: short stacking energy: -194.667 Base-Backbone interact. energy: -0.164 local terms energy: -201.445053 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.107 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: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -595.856843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.856843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.415288 (E_RNA) where: Base-Base interactions energy: -401.472 where: short stacking energy: -199.930 Base-Backbone interact. energy: -0.194 local terms energy: -204.749483 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -59.362 Dist. restrs. and SS energy: 10.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -509.556601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.556601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.231647 (E_RNA) where: Base-Base interactions energy: -336.613 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.204 local terms energy: -173.413815 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -535.259453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.259453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.416610 (E_RNA) where: Base-Base interactions energy: -358.681 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.682 local terms energy: -176.054355 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -464.063446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.063446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.515930 (E_RNA) where: Base-Base interactions energy: -308.862 where: short stacking energy: -132.238 Base-Backbone interact. energy: -2.124 local terms energy: -153.529696 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -416.511956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.511956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.629477 (E_RNA) where: Base-Base interactions energy: -273.234 where: short stacking energy: -114.340 Base-Backbone interact. energy: -1.459 local terms energy: -141.936884 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -408.417874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.417874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.820508 (E_RNA) where: Base-Base interactions energy: -250.105 where: short stacking energy: -119.568 Base-Backbone interact. energy: 0.030 local terms energy: -159.745642 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -369.215331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.215331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.375820 (E_RNA) where: Base-Base interactions energy: -237.783 where: short stacking energy: -109.490 Base-Backbone interact. energy: -0.545 local terms energy: -131.048193 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -28.860 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: 76 Temperature: 0.900000 Total energy: -663.988028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.988028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.134235 (E_RNA) where: Base-Base interactions energy: -463.047 where: short stacking energy: -181.824 Base-Backbone interact. energy: -1.556 local terms energy: -199.531499 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -45.141 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: 76 Temperature: 0.950000 Total energy: -626.165460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.165460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.029378 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -200.494 Base-Backbone interact. energy: 3.164 local terms energy: -203.583268 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -60.002 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -637.621313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.621313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.754795 (E_RNA) where: Base-Base interactions energy: -447.471 where: short stacking energy: -184.775 Base-Backbone interact. energy: -1.146 local terms energy: -189.137038 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -47.006 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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -590.822274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.822274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.271180 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -187.253 Base-Backbone interact. energy: -0.990 local terms energy: -203.232947 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 10.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -560.154661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.154661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.458957 (E_RNA) where: Base-Base interactions energy: -375.188 where: short stacking energy: -182.091 Base-Backbone interact. energy: 0.806 local terms energy: -186.076719 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -55.877 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: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -494.800158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.800158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.120318 (E_RNA) where: Base-Base interactions energy: -322.972 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.833 local terms energy: -171.316035 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -438.692491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.692491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.550300 (E_RNA) where: Base-Base interactions energy: -274.870 where: short stacking energy: -116.473 Base-Backbone interact. energy: 0.988 local terms energy: -165.668017 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -463.393733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.393733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.051221 (E_RNA) where: Base-Base interactions energy: -322.496 where: short stacking energy: -122.787 Base-Backbone interact. energy: -1.709 local terms energy: -139.846447 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -405.344139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.344139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.344139 (E_RNA) where: Base-Base interactions energy: -266.245 where: short stacking energy: -119.344 Base-Backbone interact. energy: -1.032 local terms energy: -138.066890 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -333.538928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.538928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.736067 (E_RNA) where: Base-Base interactions energy: -200.351 where: short stacking energy: -82.917 Base-Backbone interact. energy: -1.439 local terms energy: -131.946402 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -651.581351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.581351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.159527 (E_RNA) where: Base-Base interactions energy: -466.190 where: short stacking energy: -189.700 Base-Backbone interact. energy: 1.077 local terms energy: -187.046453 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -41.597 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: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -648.801462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.801462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.923414 (E_RNA) where: Base-Base interactions energy: -439.889 where: short stacking energy: -192.261 Base-Backbone interact. energy: -1.180 local terms energy: -207.854073 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -52.974 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -634.045959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.045959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.280891 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -207.878 Base-Backbone interact. energy: -0.753 local terms energy: -207.992078 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -58.100 Dist. restrs. and SS energy: 9.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -570.809370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.809370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.749091 (E_RNA) where: Base-Base interactions energy: -374.687 where: short stacking energy: -175.321 Base-Backbone interact. energy: -1.182 local terms energy: -204.879869 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -58.019 Dist. restrs. and SS energy: 9.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -556.048912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.048912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.868690 (E_RNA) where: Base-Base interactions energy: -358.208 where: short stacking energy: -166.968 Base-Backbone interact. energy: 2.384 local terms energy: -201.044623 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -503.534183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.534183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.577628 (E_RNA) where: Base-Base interactions energy: -327.811 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.373 local terms energy: -175.394158 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -37.102 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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -444.975458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.975458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.072019 (E_RNA) where: Base-Base interactions energy: -277.030 where: short stacking energy: -118.535 Base-Backbone interact. energy: -0.758 local terms energy: -167.283897 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -22.868 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: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -418.069281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.069281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.449809 (E_RNA) where: Base-Base interactions energy: -273.603 where: short stacking energy: -115.694 Base-Backbone interact. energy: -0.793 local terms energy: -144.053962 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -437.803636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.803636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.936078 (E_RNA) where: Base-Base interactions energy: -298.010 where: short stacking energy: -116.182 Base-Backbone interact. energy: -0.123 local terms energy: -139.803257 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -340.752979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.752979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.121068 (E_RNA) where: Base-Base interactions energy: -219.159 where: short stacking energy: -106.026 Base-Backbone interact. energy: -0.249 local terms energy: -121.712516 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -21.852 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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -660.901316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.901316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.041434 (E_RNA) where: Base-Base interactions energy: -462.338 where: short stacking energy: -184.142 Base-Backbone interact. energy: -1.042 local terms energy: -197.661269 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -40.377 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -659.134384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.134384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.254198 (E_RNA) where: Base-Base interactions energy: -443.507 where: short stacking energy: -205.671 Base-Backbone interact. energy: 2.399 local terms energy: -218.145533 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -614.550085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.550085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.445396 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -202.508 Base-Backbone interact. energy: -0.441 local terms energy: -201.343381 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: 9.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -574.400480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.400480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.972134 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -186.881 Base-Backbone interact. energy: -1.639 local terms energy: -197.896078 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -57.657 Dist. restrs. and SS energy: 9.572 (S_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: -561.498660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.498660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.708588 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -183.236 Base-Backbone interact. energy: -0.113 local terms energy: -186.663676 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -515.898099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.898099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.179863 (E_RNA) where: Base-Base interactions energy: -324.689 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.053 local terms energy: -191.437786 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -484.142833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.142833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.392664 (E_RNA) where: Base-Base interactions energy: -319.515 where: short stacking energy: -147.528 Base-Backbone interact. energy: -1.149 local terms energy: -163.728842 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -422.384444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.384444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.484131 (E_RNA) where: Base-Base interactions energy: -282.516 where: short stacking energy: -114.587 Base-Backbone interact. energy: -0.555 local terms energy: -139.412972 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -419.095888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.095888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.822093 (E_RNA) where: Base-Base interactions energy: -284.938 where: short stacking energy: -114.803 Base-Backbone interact. energy: -0.740 local terms energy: -134.144656 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -330.809467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.809467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.304779 (E_RNA) where: Base-Base interactions energy: -184.487 where: short stacking energy: -88.558 Base-Backbone interact. energy: -0.429 local terms energy: -146.389294 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -15.137 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: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -651.551515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.551515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.554478 (E_RNA) where: Base-Base interactions energy: -460.203 where: short stacking energy: -185.991 Base-Backbone interact. energy: 0.712 local terms energy: -192.063204 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.760 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -652.615073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.615073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.882017 (E_RNA) where: Base-Base interactions energy: -445.765 where: short stacking energy: -210.834 Base-Backbone interact. energy: 1.849 local terms energy: -208.965236 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -61.743 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: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -611.445570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.445570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.598388 (E_RNA) where: Base-Base interactions energy: -412.469 where: short stacking energy: -198.844 Base-Backbone interact. energy: 0.019 local terms energy: -208.149315 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: 9.153 (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: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -587.633963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.633963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.568106 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -189.725 Base-Backbone interact. energy: -0.203 local terms energy: -185.107653 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -56.474 Dist. restrs. and SS energy: 8.934 (S_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: -535.950206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.950206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.209557 (E_RNA) where: Base-Base interactions energy: -351.308 where: short stacking energy: -179.762 Base-Backbone interact. energy: -0.684 local terms energy: -184.218049 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -47.525 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: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -517.384918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.384918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.462177 (E_RNA) where: Base-Base interactions energy: -345.801 where: short stacking energy: -175.455 Base-Backbone interact. energy: -0.584 local terms energy: -171.076937 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -45.914 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: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -475.942457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.942457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.213954 (E_RNA) where: Base-Base interactions energy: -304.935 where: short stacking energy: -144.872 Base-Backbone interact. energy: -1.049 local terms energy: -170.230267 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -37.580 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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -440.074481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.074481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.837497 (E_RNA) where: Base-Base interactions energy: -291.943 where: short stacking energy: -138.582 Base-Backbone interact. energy: 0.420 local terms energy: -149.314415 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -433.795181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.795181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.017409 (E_RNA) where: Base-Base interactions energy: -284.622 where: short stacking energy: -131.582 Base-Backbone interact. energy: -0.586 local terms energy: -148.809213 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -32.205 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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -386.934601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.934601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.606651 (E_RNA) where: Base-Base interactions energy: -259.065 where: short stacking energy: -108.474 Base-Backbone interact. energy: 1.927 local terms energy: -130.468507 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -654.207816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.207816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.207926 (E_RNA) where: Base-Base interactions energy: -446.278 where: short stacking energy: -204.063 Base-Backbone interact. energy: -0.585 local terms energy: -207.344154 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -647.179715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.179715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.405993 (E_RNA) where: Base-Base interactions energy: -461.657 where: short stacking energy: -193.008 Base-Backbone interact. energy: -0.971 local terms energy: -184.778443 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -593.466461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.466461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.787999 (E_RNA) where: Base-Base interactions energy: -404.738 where: short stacking energy: -173.180 Base-Backbone interact. energy: -1.233 local terms energy: -197.816658 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 10.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -580.298837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.298837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.931264 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -192.125 Base-Backbone interact. energy: -0.205 local terms energy: -189.953575 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: 9.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -567.182159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.770602 (E_RNA) where: Base-Base interactions energy: -366.328 where: short stacking energy: -176.419 Base-Backbone interact. energy: -0.054 local terms energy: -201.388621 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -527.943021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.943021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.630100 (E_RNA) where: Base-Base interactions energy: -344.501 where: short stacking energy: -179.071 Base-Backbone interact. energy: 0.067 local terms energy: -184.196162 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -54.447 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -455.729862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.729862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.186228 (E_RNA) where: Base-Base interactions energy: -299.428 where: short stacking energy: -137.651 Base-Backbone interact. energy: 2.060 local terms energy: -158.818386 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -428.073295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.073295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.169307 (E_RNA) where: Base-Base interactions energy: -271.499 where: short stacking energy: -127.339 Base-Backbone interact. energy: -0.343 local terms energy: -156.327444 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -424.768109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.768109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.945746 (E_RNA) where: Base-Base interactions energy: -278.726 where: short stacking energy: -118.809 Base-Backbone interact. energy: -1.419 local terms energy: -144.801189 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -18.339 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: 80 Temperature: 1.350000 Total energy: -372.056875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.056875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.238129 (E_RNA) where: Base-Base interactions energy: -257.062 where: short stacking energy: -97.982 Base-Backbone interact. energy: -0.301 local terms energy: -114.874848 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -13.354 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: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -651.495680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.495680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.573699 (E_RNA) where: Base-Base interactions energy: -458.748 where: short stacking energy: -208.708 Base-Backbone interact. energy: -0.649 local terms energy: -192.176311 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.977 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: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -655.236167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.236167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.701107 (E_RNA) where: Base-Base interactions energy: -462.290 where: short stacking energy: -187.737 Base-Backbone interact. energy: -0.634 local terms energy: -192.776733 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -44.053 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: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -602.558864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.558864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.969924 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -196.438 Base-Backbone interact. energy: -0.978 local terms energy: -197.993168 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -60.769 Dist. restrs. and SS energy: 10.411 (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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -584.905192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.905192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.415444 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -197.328 Base-Backbone interact. energy: 1.192 local terms energy: -189.998698 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -56.948 Dist. restrs. and SS energy: 10.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -558.598131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.598131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.106776 (E_RNA) where: Base-Base interactions energy: -370.092 where: short stacking energy: -176.444 Base-Backbone interact. energy: -0.293 local terms energy: -188.722306 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -51.931 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -467.825613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.825613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.189160 (E_RNA) where: Base-Base interactions energy: -317.846 where: short stacking energy: -139.444 Base-Backbone interact. energy: -0.067 local terms energy: -150.275715 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -32.809 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: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -501.126751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.126751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.283012 (E_RNA) where: Base-Base interactions energy: -329.097 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.216 local terms energy: -171.969394 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -435.971156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.971156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.390940 (E_RNA) where: Base-Base interactions energy: -292.845 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.990 local terms energy: -142.556573 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -427.965200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.965200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.357623 (E_RNA) where: Base-Base interactions energy: -266.924 where: short stacking energy: -129.418 Base-Backbone interact. energy: -0.281 local terms energy: -161.153097 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -369.568801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.568801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.860454 (E_RNA) where: Base-Base interactions energy: -237.066 where: short stacking energy: -103.959 Base-Backbone interact. energy: -0.382 local terms energy: -132.412979 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -14.146 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -668.293604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.293604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.323335 (E_RNA) where: Base-Base interactions energy: -463.476 where: short stacking energy: -180.018 Base-Backbone interact. energy: -0.401 local terms energy: -204.446073 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -645.295096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.295096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.785052 (E_RNA) where: Base-Base interactions energy: -458.001 where: short stacking energy: -209.258 Base-Backbone interact. energy: -0.134 local terms energy: -187.650155 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -51.208 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: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -602.607021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.607021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.260414 (E_RNA) where: Base-Base interactions energy: -393.270 where: short stacking energy: -187.768 Base-Backbone interact. energy: -0.795 local terms energy: -218.195299 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -61.607 Dist. restrs. and SS energy: 9.653 (S_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: 82 Temperature: 1.050000 Total energy: -595.972765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.972765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.786407 (E_RNA) where: Base-Base interactions energy: -397.911 where: short stacking energy: -200.936 Base-Backbone interact. energy: -0.321 local terms energy: -207.554779 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -60.385 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -566.695067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.695067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.502173 (E_RNA) where: Base-Base interactions energy: -381.592 where: short stacking energy: -180.202 Base-Backbone interact. energy: -0.554 local terms energy: -185.356381 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -470.437722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.437722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.129464 (E_RNA) where: Base-Base interactions energy: -288.180 where: short stacking energy: -140.360 Base-Backbone interact. energy: -1.448 local terms energy: -181.500962 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -501.597250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.597250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.531123 (E_RNA) where: Base-Base interactions energy: -330.107 where: short stacking energy: -140.036 Base-Backbone interact. energy: -0.424 local terms energy: -172.000001 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -460.345089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.345089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.376626 (E_RNA) where: Base-Base interactions energy: -291.914 where: short stacking energy: -132.756 Base-Backbone interact. energy: -1.257 local terms energy: -167.206538 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -29.830 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: 82 Temperature: 1.300000 Total energy: -400.857673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.857673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.241660 (E_RNA) where: Base-Base interactions energy: -249.429 where: short stacking energy: -107.294 Base-Backbone interact. energy: -0.650 local terms energy: -151.162831 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -374.059795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.059795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.568142 (E_RNA) where: Base-Base interactions energy: -245.764 where: short stacking energy: -103.141 Base-Backbone interact. energy: 0.637 local terms energy: -129.440975 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -8.958 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: 83 Temperature: 0.900000 Total energy: -650.221735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.221735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.324631 (E_RNA) where: Base-Base interactions energy: -454.394 where: short stacking energy: -183.367 Base-Backbone interact. energy: -1.119 local terms energy: -194.811962 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -45.628 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: 83 Temperature: 0.950000 Total energy: -651.729411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.729411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.997514 (E_RNA) where: Base-Base interactions energy: -443.293 where: short stacking energy: -205.036 Base-Backbone interact. energy: -0.611 local terms energy: -208.093177 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -57.323 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: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -590.241443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.241443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.904690 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -197.732 Base-Backbone interact. energy: -0.081 local terms energy: -196.953574 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 9.663 (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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -582.984241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.984241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.060907 (E_RNA) where: Base-Base interactions energy: -388.224 where: short stacking energy: -182.704 Base-Backbone interact. energy: -0.320 local terms energy: -204.517534 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -61.560 Dist. restrs. and SS energy: 10.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -562.554394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.554394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.765029 (E_RNA) where: Base-Base interactions energy: -371.481 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.655 local terms energy: -190.628575 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -51.912 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -493.677256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.677256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.988160 (E_RNA) where: Base-Base interactions energy: -325.470 where: short stacking energy: -136.593 Base-Backbone interact. energy: -0.308 local terms energy: -168.209805 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -35.546 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: 83 Temperature: 1.200000 Total energy: -434.523029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.523029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.623528 (E_RNA) where: Base-Base interactions energy: -278.184 where: short stacking energy: -123.698 Base-Backbone interact. energy: 1.217 local terms energy: -157.656096 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -26.480 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: 83 Temperature: 1.250000 Total energy: -409.215159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.215159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.382400 (E_RNA) where: Base-Base interactions energy: -244.921 where: short stacking energy: -117.497 Base-Backbone interact. energy: -0.168 local terms energy: -165.292883 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -30.881 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: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -413.304217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.304217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.539188 (E_RNA) where: Base-Base interactions energy: -273.478 where: short stacking energy: -121.473 Base-Backbone interact. energy: -0.066 local terms energy: -139.994966 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -24.383 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: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -358.321803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.321803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.441002 (E_RNA) where: Base-Base interactions energy: -231.626 where: short stacking energy: -93.617 Base-Backbone interact. energy: -0.065 local terms energy: -126.749411 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -10.574 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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -650.040130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.040130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.111278 (E_RNA) where: Base-Base interactions energy: -443.006 where: short stacking energy: -198.278 Base-Backbone interact. energy: -0.838 local terms energy: -206.267258 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -53.903 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: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -640.980094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.980094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.102502 (E_RNA) where: Base-Base interactions energy: -453.047 where: short stacking energy: -181.450 Base-Backbone interact. energy: 2.154 local terms energy: -190.209925 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -46.370 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: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -610.176007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.176007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.300900 (E_RNA) where: Base-Base interactions energy: -398.732 where: short stacking energy: -196.752 Base-Backbone interact. energy: -0.011 local terms energy: -220.557849 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: 9.125 (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: 84 Temperature: 1.050000 Total energy: -575.278957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.278957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.181123 (E_RNA) where: Base-Base interactions energy: -371.936 where: short stacking energy: -192.342 Base-Backbone interact. energy: -0.267 local terms energy: -212.978002 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -56.368 Dist. restrs. and SS energy: 9.902 (S_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: -558.983794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.983794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.983794 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -174.950 Base-Backbone interact. energy: -0.355 local terms energy: -185.796447 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -478.744243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.744243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.323184 (E_RNA) where: Base-Base interactions energy: -323.014 where: short stacking energy: -133.878 Base-Backbone interact. energy: 0.092 local terms energy: -156.401430 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -33.288 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: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -485.463907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.463907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.519269 (E_RNA) where: Base-Base interactions energy: -307.241 where: short stacking energy: -133.678 Base-Backbone interact. energy: -0.273 local terms energy: -178.005682 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -35.248 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: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -433.097917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.097917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.265255 (E_RNA) where: Base-Base interactions energy: -277.737 where: short stacking energy: -123.255 Base-Backbone interact. energy: 2.695 local terms energy: -158.222858 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -21.751 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: 84 Temperature: 1.300000 Total energy: -393.075883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.075883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.471916 (E_RNA) where: Base-Base interactions energy: -251.830 where: short stacking energy: -110.582 Base-Backbone interact. energy: -1.120 local terms energy: -140.521275 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -352.493619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.493619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.848909 (E_RNA) where: Base-Base interactions energy: -212.434 where: short stacking energy: -104.685 Base-Backbone interact. energy: -0.219 local terms energy: -140.196425 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -21.756 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: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -665.666211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.666211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.867217 (E_RNA) where: Base-Base interactions energy: -452.252 where: short stacking energy: -212.234 Base-Backbone interact. energy: -0.453 local terms energy: -213.161825 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -56.928 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -622.365191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.365191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.737338 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -210.958 Base-Backbone interact. energy: -0.693 local terms energy: -207.272103 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -641.708988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.708988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.120128 (E_RNA) where: Base-Base interactions energy: -442.034 where: short stacking energy: -178.890 Base-Backbone interact. energy: -0.125 local terms energy: -199.961368 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -581.184714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.184714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.517587 (E_RNA) where: Base-Base interactions energy: -392.699 where: short stacking energy: -186.804 Base-Backbone interact. energy: 2.792 local terms energy: -191.610727 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -564.719468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.719468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.034937 (E_RNA) where: Base-Base interactions energy: -374.285 where: short stacking energy: -173.653 Base-Backbone interact. energy: 1.150 local terms energy: -200.899166 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 9.315 (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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -481.372240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.372240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671589 (E_RNA) where: Base-Base interactions energy: -313.163 where: short stacking energy: -134.898 Base-Backbone interact. energy: 0.926 local terms energy: -169.434668 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -459.905410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.905410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.429348 (E_RNA) where: Base-Base interactions energy: -286.218 where: short stacking energy: -140.955 Base-Backbone interact. energy: -1.470 local terms energy: -172.740547 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -33.177 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: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -429.190921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.190921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.286249 (E_RNA) where: Base-Base interactions energy: -281.596 where: short stacking energy: -127.235 Base-Backbone interact. energy: 0.550 local terms energy: -148.240191 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -326.501731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.501731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.794491 (E_RNA) where: Base-Base interactions energy: -208.185 where: short stacking energy: -99.971 Base-Backbone interact. energy: -0.446 local terms energy: -118.163955 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -10.580 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -359.488628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.488628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.547829 (E_RNA) where: Base-Base interactions energy: -237.215 where: short stacking energy: -116.090 Base-Backbone interact. energy: -0.394 local terms energy: -121.938665 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -18.172 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: 86 Temperature: 0.900000 Total energy: -655.803229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.803229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.093091 (E_RNA) where: Base-Base interactions energy: -443.689 where: short stacking energy: -195.468 Base-Backbone interact. energy: 0.464 local terms energy: -212.868293 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -58.473 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -612.046656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.046656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.889035 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -211.273 Base-Backbone interact. energy: -1.077 local terms energy: -206.127946 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -64.195 Dist. restrs. and SS energy: 9.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -635.523943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.523943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.694079 (E_RNA) where: Base-Base interactions energy: -453.065 where: short stacking energy: -189.971 Base-Backbone interact. energy: -0.397 local terms energy: -182.231502 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -569.472354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.472354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.978028 (E_RNA) where: Base-Base interactions energy: -367.622 where: short stacking energy: -181.301 Base-Backbone interact. energy: -0.144 local terms energy: -202.212178 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -576.287399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.287399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.397802 (E_RNA) where: Base-Base interactions energy: -405.012 where: short stacking energy: -202.589 Base-Backbone interact. energy: 0.580 local terms energy: -181.966289 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: 10.110 (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: 86 Temperature: 1.150000 Total energy: -464.056731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.056731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.401411 (E_RNA) where: Base-Base interactions energy: -301.539 where: short stacking energy: -130.328 Base-Backbone interact. energy: -0.236 local terms energy: -162.626317 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -23.744 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: 86 Temperature: 1.200000 Total energy: -438.294307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.294307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.317869 (E_RNA) where: Base-Base interactions energy: -274.424 where: short stacking energy: -129.393 Base-Backbone interact. energy: -0.722 local terms energy: -163.171698 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -29.797 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: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -436.061131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.061131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.446183 (E_RNA) where: Base-Base interactions energy: -283.356 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.699 local terms energy: -152.391329 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -32.789 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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -339.082785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.082785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.292758 (E_RNA) where: Base-Base interactions energy: -201.747 where: short stacking energy: -99.392 Base-Backbone interact. energy: -0.404 local terms energy: -137.141923 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -20.225 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: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -335.535655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.535655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.910038 (E_RNA) where: Base-Base interactions energy: -217.721 where: short stacking energy: -104.613 Base-Backbone interact. energy: -1.159 local terms energy: -117.029666 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -648.358528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.358528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.504204 (E_RNA) where: Base-Base interactions energy: -448.779 where: short stacking energy: -193.319 Base-Backbone interact. energy: -0.216 local terms energy: -199.509151 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -651.257868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.257868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.308299 (E_RNA) where: Base-Base interactions energy: -468.571 where: short stacking energy: -192.186 Base-Backbone interact. energy: -0.722 local terms energy: -182.014793 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -604.170682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.170682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.404235 (E_RNA) where: Base-Base interactions energy: -415.470 where: short stacking energy: -202.272 Base-Backbone interact. energy: -0.087 local terms energy: -198.847267 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -60.946 Dist. restrs. and SS energy: 10.234 (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: 87 Temperature: 1.050000 Total energy: -568.445087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.445087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.926166 (E_RNA) where: Base-Base interactions energy: -375.847 where: short stacking energy: -176.572 Base-Backbone interact. energy: -0.061 local terms energy: -193.017753 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -553.853332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.853332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.929420 (E_RNA) where: Base-Base interactions energy: -377.727 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.071 local terms energy: -185.131519 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 9.076 (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: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -492.752340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.752340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.769076 (E_RNA) where: Base-Base interactions energy: -325.321 where: short stacking energy: -137.457 Base-Backbone interact. energy: -0.721 local terms energy: -166.726322 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -32.132 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: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -481.143643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.143643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.241867 (E_RNA) where: Base-Base interactions energy: -309.934 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.674 local terms energy: -170.634351 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -33.926 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -371.405965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.405965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.805193 (E_RNA) where: Base-Base interactions energy: -230.317 where: short stacking energy: -113.889 Base-Backbone interact. energy: 0.755 local terms energy: -142.242907 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -15.628 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: 87 Temperature: 1.300000 Total energy: -406.226479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.226479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.269853 (E_RNA) where: Base-Base interactions energy: -255.656 where: short stacking energy: -111.810 Base-Backbone interact. energy: -0.408 local terms energy: -151.206231 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -324.594747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.594747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.871698 (E_RNA) where: Base-Base interactions energy: -196.525 where: short stacking energy: -93.793 Base-Backbone interact. energy: 0.425 local terms energy: -128.771815 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -652.914825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.914825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.931512 (E_RNA) where: Base-Base interactions energy: -453.337 where: short stacking energy: -190.701 Base-Backbone interact. energy: -1.162 local terms energy: -198.432783 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -45.544 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: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -640.524472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.524472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.754423 (E_RNA) where: Base-Base interactions energy: -452.591 where: short stacking energy: -204.380 Base-Backbone interact. energy: 0.669 local terms energy: -188.832273 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.473 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -583.193118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.193118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.749218 (E_RNA) where: Base-Base interactions energy: -379.277 where: short stacking energy: -182.753 Base-Backbone interact. energy: -0.466 local terms energy: -204.005911 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -56.086 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -586.130903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.130903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.244511 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -190.671 Base-Backbone interact. energy: 0.522 local terms energy: -194.823369 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -66.149 Dist. restrs. and SS energy: 9.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -602.467371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.467371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.564767 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -195.124 Base-Backbone interact. energy: 0.642 local terms energy: -211.559491 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -58.744 Dist. restrs. and SS energy: 9.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -456.522106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.522106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.682446 (E_RNA) where: Base-Base interactions energy: -296.816 where: short stacking energy: -133.184 Base-Backbone interact. energy: -1.140 local terms energy: -158.726685 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -29.739 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: 88 Temperature: 1.200000 Total energy: -467.588570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.588570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.940105 (E_RNA) where: Base-Base interactions energy: -317.132 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.762 local terms energy: -150.046318 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -396.503897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.503897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.648507 (E_RNA) where: Base-Base interactions energy: -242.282 where: short stacking energy: -111.765 Base-Backbone interact. energy: 2.180 local terms energy: -156.545687 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -27.698 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: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -428.909933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.909933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.641720 (E_RNA) where: Base-Base interactions energy: -276.393 where: short stacking energy: -126.684 Base-Backbone interact. energy: 0.166 local terms energy: -153.414706 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -351.621465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.621465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.040737 (E_RNA) where: Base-Base interactions energy: -224.841 where: short stacking energy: -98.586 Base-Backbone interact. energy: 0.140 local terms energy: -127.339650 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -678.097117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.097117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.121173 (E_RNA) where: Base-Base interactions energy: -466.640 where: short stacking energy: -185.596 Base-Backbone interact. energy: -0.385 local terms energy: -211.096246 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -653.039668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.039668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.099918 (E_RNA) where: Base-Base interactions energy: -440.231 where: short stacking energy: -192.466 Base-Backbone interact. energy: -0.809 local terms energy: -212.059603 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -57.655 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: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -608.880032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.119479 (E_RNA) where: Base-Base interactions energy: -411.605 where: short stacking energy: -193.162 Base-Backbone interact. energy: -0.184 local terms energy: -197.330020 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -59.753 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -597.697735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.697735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.693436 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -199.349 Base-Backbone interact. energy: -0.077 local terms energy: -208.311459 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -57.603 Dist. restrs. and SS energy: 9.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -552.654861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.654861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.933839 (E_RNA) where: Base-Base interactions energy: -367.118 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.140 local terms energy: -194.675169 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -61.206 Dist. restrs. and SS energy: 9.279 (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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -480.461969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.461969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.761926 (E_RNA) where: Base-Base interactions energy: -322.860 where: short stacking energy: -160.878 Base-Backbone interact. energy: -1.367 local terms energy: -156.534257 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -40.454 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: 89 Temperature: 1.200000 Total energy: -457.314881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.314881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.598637 (E_RNA) where: Base-Base interactions energy: -306.119 where: short stacking energy: -125.754 Base-Backbone interact. energy: -1.104 local terms energy: -150.375321 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -27.761 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: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -385.628391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.628391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.703521 (E_RNA) where: Base-Base interactions energy: -233.526 where: short stacking energy: -111.849 Base-Backbone interact. energy: -0.777 local terms energy: -151.399941 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -27.905 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: 89 Temperature: 1.300000 Total energy: -377.876004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.876004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.925579 (E_RNA) where: Base-Base interactions energy: -237.718 where: short stacking energy: -116.403 Base-Backbone interact. energy: -0.619 local terms energy: -140.588647 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -374.478424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.478424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.544832 (E_RNA) where: Base-Base interactions energy: -238.364 where: short stacking energy: -109.205 Base-Backbone interact. energy: 0.069 local terms energy: -136.249784 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -661.013349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.013349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.136529 (E_RNA) where: Base-Base interactions energy: -454.906 where: short stacking energy: -206.412 Base-Backbone interact. energy: -0.910 local terms energy: -205.320661 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -53.471 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: 90 Temperature: 0.950000 Total energy: -639.501292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.501292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.671092 (E_RNA) where: Base-Base interactions energy: -445.373 where: short stacking energy: -183.014 Base-Backbone interact. energy: -0.209 local terms energy: -194.089332 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -630.261288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.261288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.569975 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -204.647 Base-Backbone interact. energy: -0.201 local terms energy: -206.405434 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -61.390 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -577.938690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.938690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.963309 (E_RNA) where: Base-Base interactions energy: -370.868 where: short stacking energy: -172.638 Base-Backbone interact. energy: -0.513 local terms energy: -206.582306 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -53.527 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -524.876637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.876637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.266982 (E_RNA) where: Base-Base interactions energy: -351.697 where: short stacking energy: -153.975 Base-Backbone interact. energy: 0.398 local terms energy: -183.967897 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 10.390 (S_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: 90 Temperature: 1.150000 Total energy: -485.131459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.131459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.646427 (E_RNA) where: Base-Base interactions energy: -324.173 where: short stacking energy: -144.554 Base-Backbone interact. energy: -0.478 local terms energy: -160.995948 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -38.719 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: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -480.561055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.561055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.579089 (E_RNA) where: Base-Base interactions energy: -327.961 where: short stacking energy: -128.784 Base-Backbone interact. energy: -1.873 local terms energy: -150.744827 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -364.421645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.421645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.553732 (E_RNA) where: Base-Base interactions energy: -214.001 where: short stacking energy: -92.140 Base-Backbone interact. energy: -0.458 local terms energy: -150.094863 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -18.938 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: 90 Temperature: 1.300000 Total energy: -389.593519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.593519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.680554 (E_RNA) where: Base-Base interactions energy: -238.766 where: short stacking energy: -114.220 Base-Backbone interact. energy: 0.261 local terms energy: -151.176362 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -359.096091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.096091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.863638 (E_RNA) where: Base-Base interactions energy: -224.038 where: short stacking energy: -102.134 Base-Backbone interact. energy: 1.315 local terms energy: -137.140951 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -23.346 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: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -675.841148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.841148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.841148 (E_RNA) where: Base-Base interactions energy: -478.433 where: short stacking energy: -206.958 Base-Backbone interact. energy: -0.724 local terms energy: -196.684189 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -58.035 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -626.166393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.166393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.338117 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -189.328 Base-Backbone interact. energy: -0.270 local terms energy: -208.235776 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -57.362 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -626.941981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.941981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.968444 (E_RNA) where: Base-Base interactions energy: -445.031 where: short stacking energy: -167.890 Base-Backbone interact. energy: 1.733 local terms energy: -183.669766 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -39.630 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: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -561.572986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632691 (E_RNA) where: Base-Base interactions energy: -375.707 where: short stacking energy: -186.490 Base-Backbone interact. energy: -0.432 local terms energy: -194.493314 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 9.060 (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: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -573.969554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.969554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.145800 (E_RNA) where: Base-Base interactions energy: -367.021 where: short stacking energy: -174.552 Base-Backbone interact. energy: -0.786 local terms energy: -206.338407 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -476.243430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.243430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.076560 (E_RNA) where: Base-Base interactions energy: -322.381 where: short stacking energy: -141.136 Base-Backbone interact. energy: -0.285 local terms energy: -154.410445 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -31.328 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: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -452.865558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.865558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.142216 (E_RNA) where: Base-Base interactions energy: -294.299 where: short stacking energy: -132.486 Base-Backbone interact. energy: 0.538 local terms energy: -159.381082 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -394.258193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.258193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.353313 (E_RNA) where: Base-Base interactions energy: -242.710 where: short stacking energy: -113.953 Base-Backbone interact. energy: 1.213 local terms energy: -152.856397 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -361.499683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.499683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.585170 (E_RNA) where: Base-Base interactions energy: -219.491 where: short stacking energy: -111.564 Base-Backbone interact. energy: 1.038 local terms energy: -143.131410 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -15.509 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: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -337.216545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.216545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.330557 (E_RNA) where: Base-Base interactions energy: -202.971 where: short stacking energy: -88.608 Base-Backbone interact. energy: -0.662 local terms energy: -133.697423 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -16.011 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: 92 Temperature: 0.900000 Total energy: -681.067127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.067127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.602235 (E_RNA) where: Base-Base interactions energy: -473.448 where: short stacking energy: -201.912 Base-Backbone interact. energy: -1.557 local terms energy: -206.596995 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -634.182746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.182746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.828076 (E_RNA) where: Base-Base interactions energy: -431.958 where: short stacking energy: -198.620 Base-Backbone interact. energy: -0.687 local terms energy: -211.183166 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 9.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -629.707691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.707691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.923218 (E_RNA) where: Base-Base interactions energy: -444.138 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.201 local terms energy: -185.583539 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -560.656669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.656669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.479614 (E_RNA) where: Base-Base interactions energy: -371.903 where: short stacking energy: -174.754 Base-Backbone interact. energy: 1.380 local terms energy: -199.956503 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -55.547 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -565.957387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.957387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.026086 (E_RNA) where: Base-Base interactions energy: -379.344 where: short stacking energy: -178.427 Base-Backbone interact. energy: -0.298 local terms energy: -186.384060 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.397 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: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -497.462716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.462716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.314891 (E_RNA) where: Base-Base interactions energy: -327.542 where: short stacking energy: -139.832 Base-Backbone interact. energy: -0.780 local terms energy: -169.992993 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -427.114514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.114514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.297568 (E_RNA) where: Base-Base interactions energy: -275.550 where: short stacking energy: -118.074 Base-Backbone interact. energy: 2.217 local terms energy: -153.964194 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -26.395 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: 92 Temperature: 1.250000 Total energy: -362.135345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.135345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.252495 (E_RNA) where: Base-Base interactions energy: -228.046 where: short stacking energy: -114.420 Base-Backbone interact. energy: -1.404 local terms energy: -132.801889 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -16.325 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: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -387.958123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.958123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.097557 (E_RNA) where: Base-Base interactions energy: -246.098 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.136 local terms energy: -141.863646 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -25.127 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: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -346.971449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.971449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.075861 (E_RNA) where: Base-Base interactions energy: -218.877 where: short stacking energy: -108.978 Base-Backbone interact. energy: -0.576 local terms energy: -127.622725 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -686.991869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.991869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.181336 (E_RNA) where: Base-Base interactions energy: -470.129 where: short stacking energy: -218.023 Base-Backbone interact. energy: -0.348 local terms energy: -216.704384 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -58.480 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -637.497366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.497366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.657770 (E_RNA) where: Base-Base interactions energy: -446.002 where: short stacking energy: -180.950 Base-Backbone interact. energy: -0.392 local terms energy: -191.262973 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -608.359257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.359257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.709116 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -199.994 Base-Backbone interact. energy: 0.013 local terms energy: -192.620264 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: 9.350 (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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -569.208177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.208177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.296820 (E_RNA) where: Base-Base interactions energy: -361.301 where: short stacking energy: -175.567 Base-Backbone interact. energy: -0.195 local terms energy: -207.800925 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -55.465 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: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -557.683297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.683297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238966 (E_RNA) where: Base-Base interactions energy: -387.792 where: short stacking energy: -175.280 Base-Backbone interact. energy: -0.572 local terms energy: -177.874157 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -453.680720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.680720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.734998 (E_RNA) where: Base-Base interactions energy: -300.581 where: short stacking energy: -126.951 Base-Backbone interact. energy: -0.345 local terms energy: -152.808181 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -18.612 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: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -503.429723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.429723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.704702 (E_RNA) where: Base-Base interactions energy: -337.690 where: short stacking energy: -145.576 Base-Backbone interact. energy: -0.116 local terms energy: -165.898168 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -390.791270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.791270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.869678 (E_RNA) where: Base-Base interactions energy: -232.096 where: short stacking energy: -112.439 Base-Backbone interact. energy: -0.016 local terms energy: -158.757447 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -367.844824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.844824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.209422 (E_RNA) where: Base-Base interactions energy: -214.150 where: short stacking energy: -106.480 Base-Backbone interact. energy: -0.281 local terms energy: -153.778304 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -345.307580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.307580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.510443 (E_RNA) where: Base-Base interactions energy: -204.186 where: short stacking energy: -98.737 Base-Backbone interact. energy: -1.016 local terms energy: -140.308684 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -23.916 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: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -682.782170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.782170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.185498 (E_RNA) where: Base-Base interactions energy: -468.353 where: short stacking energy: -210.436 Base-Backbone interact. energy: -0.694 local terms energy: -214.138594 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -59.118 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -635.463550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.463550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.040592 (E_RNA) where: Base-Base interactions energy: -439.024 where: short stacking energy: -178.757 Base-Backbone interact. energy: -0.781 local terms energy: -196.235946 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -596.315669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.981046 (E_RNA) where: Base-Base interactions energy: -406.993 where: short stacking energy: -196.333 Base-Backbone interact. energy: 0.422 local terms energy: -199.410222 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -54.454 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -578.799277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.799277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.264520 (E_RNA) where: Base-Base interactions energy: -388.566 where: short stacking energy: -184.092 Base-Backbone interact. energy: -0.827 local terms energy: -189.871179 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -556.957227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.957227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.776868 (E_RNA) where: Base-Base interactions energy: -387.519 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.572 local terms energy: -177.685785 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -474.843834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.843834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.360782 (E_RNA) where: Base-Base interactions energy: -306.964 where: short stacking energy: -130.788 Base-Backbone interact. energy: -1.443 local terms energy: -166.953674 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -28.304 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -377.041037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.041037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.261156 (E_RNA) where: Base-Base interactions energy: -233.063 where: short stacking energy: -113.401 Base-Backbone interact. energy: 1.034 local terms energy: -145.232224 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -25.571 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: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -439.980120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.980120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.181194 (E_RNA) where: Base-Base interactions energy: -292.554 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.075 local terms energy: -147.552936 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -23.256 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: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -373.938931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.938931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.213023 (E_RNA) where: Base-Base interactions energy: -238.013 where: short stacking energy: -102.684 Base-Backbone interact. energy: -1.099 local terms energy: -135.100835 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -21.819 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: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -344.388173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.388173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.446760 (E_RNA) where: Base-Base interactions energy: -202.626 where: short stacking energy: -81.887 Base-Backbone interact. energy: -0.397 local terms energy: -141.424104 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -15.934 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: 95 Temperature: 0.900000 Total energy: -679.804009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.804009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.825509 (E_RNA) where: Base-Base interactions energy: -472.976 where: short stacking energy: -208.568 Base-Backbone interact. energy: 0.992 local terms energy: -207.841975 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -57.317 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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -651.902135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.902135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.130882 (E_RNA) where: Base-Base interactions energy: -468.817 where: short stacking energy: -188.190 Base-Backbone interact. energy: -0.712 local terms energy: -182.601529 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -598.909031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.909031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.437524 (E_RNA) where: Base-Base interactions energy: -403.118 where: short stacking energy: -194.304 Base-Backbone interact. energy: -0.278 local terms energy: -205.040728 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -57.818 Dist. restrs. and SS energy: 9.528 (S_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: 95 Temperature: 1.050000 Total energy: -572.150312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.150312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.279948 (E_RNA) where: Base-Base interactions energy: -370.041 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.173 local terms energy: -202.066750 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -49.483 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: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -563.670237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.670237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.825025 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -170.053 Base-Backbone interact. energy: -1.125 local terms energy: -185.312807 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 10.155 (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: 95 Temperature: 1.150000 Total energy: -476.161401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.161401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.566883 (E_RNA) where: Base-Base interactions energy: -308.748 where: short stacking energy: -139.866 Base-Backbone interact. energy: 0.098 local terms energy: -167.916724 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -372.479078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.479078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.676444 (E_RNA) where: Base-Base interactions energy: -220.869 where: short stacking energy: -118.876 Base-Backbone interact. energy: -2.063 local terms energy: -149.744680 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -459.154825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.154825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.247039 (E_RNA) where: Base-Base interactions energy: -311.289 where: short stacking energy: -133.989 Base-Backbone interact. energy: -0.400 local terms energy: -148.557635 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -366.885304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.885304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.959266 (E_RNA) where: Base-Base interactions energy: -215.593 where: short stacking energy: -112.079 Base-Backbone interact. energy: -0.235 local terms energy: -151.131428 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -358.158863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.158863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.544267 (E_RNA) where: Base-Base interactions energy: -203.637 where: short stacking energy: -93.741 Base-Backbone interact. energy: -0.305 local terms energy: -154.601616 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -671.317252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.317252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.522042 (E_RNA) where: Base-Base interactions energy: -469.106 where: short stacking energy: -202.282 Base-Backbone interact. energy: -1.384 local terms energy: -201.032337 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -640.922335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.922335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.943501 (E_RNA) where: Base-Base interactions energy: -449.892 where: short stacking energy: -169.420 Base-Backbone interact. energy: 3.070 local terms energy: -194.121764 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -41.916 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: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -614.390091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.390091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.896574 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -197.826 Base-Backbone interact. energy: -0.391 local terms energy: -207.549275 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -62.716 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -566.196217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.196217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.914165 (E_RNA) where: Base-Base interactions energy: -377.262 where: short stacking energy: -168.973 Base-Backbone interact. energy: 0.327 local terms energy: -189.979303 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -49.688 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: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -583.871149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.871149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412164 (E_RNA) where: Base-Base interactions energy: -403.974 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.882 local terms energy: -188.555723 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 9.541 (S_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: 96 Temperature: 1.150000 Total energy: -472.849691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.849691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.122817 (E_RNA) where: Base-Base interactions energy: -308.921 where: short stacking energy: -128.152 Base-Backbone interact. energy: -3.433 local terms energy: -160.768780 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -445.228271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.228271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.428341 (E_RNA) where: Base-Base interactions energy: -283.507 where: short stacking energy: -132.213 Base-Backbone interact. energy: -0.742 local terms energy: -161.179633 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -393.433712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.433712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.773957 (E_RNA) where: Base-Base interactions energy: -241.724 where: short stacking energy: -121.630 Base-Backbone interact. energy: -0.417 local terms energy: -151.632753 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -26.177 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: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -355.288557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.288557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.529212 (E_RNA) where: Base-Base interactions energy: -218.012 where: short stacking energy: -101.806 Base-Backbone interact. energy: -0.459 local terms energy: -137.058377 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -358.465847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.465847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.920844 (E_RNA) where: Base-Base interactions energy: -225.913 where: short stacking energy: -111.648 Base-Backbone interact. energy: -1.443 local terms energy: -131.565018 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -676.802945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.802945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.738231 (E_RNA) where: Base-Base interactions energy: -466.414 where: short stacking energy: -211.822 Base-Backbone interact. energy: -2.789 local terms energy: -208.535898 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -619.744168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.744168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.776699 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -205.212 Base-Backbone interact. energy: 0.225 local terms energy: -213.554166 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -63.209 Dist. restrs. and SS energy: 10.033 (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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -641.620164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.620164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.107088 (E_RNA) where: Base-Base interactions energy: -451.882 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.197 local terms energy: -190.027448 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -610.726074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.726074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.724467 (E_RNA) where: Base-Base interactions energy: -425.658 where: short stacking energy: -192.535 Base-Backbone interact. energy: -1.338 local terms energy: -193.728465 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -56.886 Dist. restrs. and SS energy: 9.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -565.004614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.004614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.073200 (E_RNA) where: Base-Base interactions energy: -375.967 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.423 local terms energy: -188.683083 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -47.790 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: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -489.390301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.390301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.749807 (E_RNA) where: Base-Base interactions energy: -323.407 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.098 local terms energy: -166.244665 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -36.070 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: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -438.632597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.632597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.838150 (E_RNA) where: Base-Base interactions energy: -274.708 where: short stacking energy: -123.967 Base-Backbone interact. energy: -0.915 local terms energy: -163.214737 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -25.342 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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -370.762313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.762313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.772568 (E_RNA) where: Base-Base interactions energy: -225.218 where: short stacking energy: -98.423 Base-Backbone interact. energy: -0.332 local terms energy: -145.222569 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -18.191 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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -363.747803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.747803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.085303 (E_RNA) where: Base-Base interactions energy: -235.840 where: short stacking energy: -100.610 Base-Backbone interact. energy: 2.069 local terms energy: -130.314390 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -329.196150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.196150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.684461 (E_RNA) where: Base-Base interactions energy: -182.690 where: short stacking energy: -84.675 Base-Backbone interact. energy: -0.504 local terms energy: -146.491146 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -16.012 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -678.253921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.253921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.386751 (E_RNA) where: Base-Base interactions energy: -470.522 where: short stacking energy: -206.914 Base-Backbone interact. energy: -2.046 local terms energy: -205.818050 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -56.481 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -619.457164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.457164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.311236 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -205.115 Base-Backbone interact. energy: -0.023 local terms energy: -209.587021 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -62.520 Dist. restrs. and SS energy: 9.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -623.356466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.356466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.538794 (E_RNA) where: Base-Base interactions energy: -432.284 where: short stacking energy: -198.586 Base-Backbone interact. energy: 0.283 local terms energy: -199.537907 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -616.455305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.455305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.725694 (E_RNA) where: Base-Base interactions energy: -423.619 where: short stacking energy: -172.080 Base-Backbone interact. energy: 2.022 local terms energy: -195.129249 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -494.373199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.373199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.453091 (E_RNA) where: Base-Base interactions energy: -328.008 where: short stacking energy: -144.134 Base-Backbone interact. energy: -1.252 local terms energy: -165.193000 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -537.261511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.261511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.327238 (E_RNA) where: Base-Base interactions energy: -347.307 where: short stacking energy: -168.251 Base-Backbone interact. energy: 1.078 local terms energy: -191.098759 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -448.143274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.143274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.280884 (E_RNA) where: Base-Base interactions energy: -292.759 where: short stacking energy: -128.155 Base-Backbone interact. energy: -0.119 local terms energy: -155.402773 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -28.457 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: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -383.772051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.772051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.098106 (E_RNA) where: Base-Base interactions energy: -230.958 where: short stacking energy: -115.384 Base-Backbone interact. energy: 2.004 local terms energy: -155.144194 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -23.604 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: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -338.429098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.429098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.995515 (E_RNA) where: Base-Base interactions energy: -206.858 where: short stacking energy: -106.398 Base-Backbone interact. energy: 3.483 local terms energy: -135.620459 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -319.764767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.764767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.933894 (E_RNA) where: Base-Base interactions energy: -197.410 where: short stacking energy: -89.538 Base-Backbone interact. energy: 0.014 local terms energy: -128.538567 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 6.169 (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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -672.887617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.887617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.960564 (E_RNA) where: Base-Base interactions energy: -479.467 where: short stacking energy: -207.590 Base-Backbone interact. energy: -1.416 local terms energy: -192.077354 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -56.274 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: 99 Temperature: 0.950000 Total energy: -636.171499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.171499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.168106 (E_RNA) where: Base-Base interactions energy: -424.508 where: short stacking energy: -217.953 Base-Backbone interact. energy: -0.007 local terms energy: -221.652832 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -69.368 Dist. restrs. and SS energy: 9.997 (S_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: -633.231301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.231301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.395682 (E_RNA) where: Base-Base interactions energy: -444.193 where: short stacking energy: -190.889 Base-Backbone interact. energy: 0.392 local terms energy: -200.595463 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: 11.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -613.929241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.929241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.041383 (E_RNA) where: Base-Base interactions energy: -444.990 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.208 local terms energy: -168.843101 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -43.259 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: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -520.765798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.765798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.974003 (E_RNA) where: Base-Base interactions energy: -355.469 where: short stacking energy: -162.624 Base-Backbone interact. energy: -1.226 local terms energy: -164.278590 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -472.773253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.773253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.151609 (E_RNA) where: Base-Base interactions energy: -316.741 where: short stacking energy: -136.029 Base-Backbone interact. energy: 1.946 local terms energy: -158.356463 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -29.206 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: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -522.312559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.312559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.479773 (E_RNA) where: Base-Base interactions energy: -353.612 where: short stacking energy: -170.150 Base-Backbone interact. energy: 0.162 local terms energy: -169.029607 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -53.080 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: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -364.858989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.858989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.905524 (E_RNA) where: Base-Base interactions energy: -222.251 where: short stacking energy: -95.355 Base-Backbone interact. energy: -0.374 local terms energy: -142.280535 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -15.484 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: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -373.383234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.383234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.819858 (E_RNA) where: Base-Base interactions energy: -241.141 where: short stacking energy: -108.312 Base-Backbone interact. energy: -0.260 local terms energy: -132.419142 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -329.166125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.166125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.440368 (E_RNA) where: Base-Base interactions energy: -206.621 where: short stacking energy: -84.044 Base-Backbone interact. energy: 1.218 local terms energy: -124.037738 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -628.619262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.619262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.855716 (E_RNA) where: Base-Base interactions energy: -414.336 where: short stacking energy: -199.126 Base-Backbone interact. energy: -0.171 local terms energy: -224.349412 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: 10.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -656.335787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.335787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.633575 (E_RNA) where: Base-Base interactions energy: -455.644 where: short stacking energy: -201.537 Base-Backbone interact. energy: 2.216 local terms energy: -203.205836 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -56.367 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -626.023603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.023603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.631318 (E_RNA) where: Base-Base interactions energy: -447.978 where: short stacking energy: -178.953 Base-Backbone interact. energy: 0.369 local terms energy: -179.022144 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -608.289199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.289199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.014342 (E_RNA) where: Base-Base interactions energy: -442.933 where: short stacking energy: -202.800 Base-Backbone interact. energy: -1.273 local terms energy: -173.808097 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 9.725 (S_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: 100 Temperature: 1.100000 Total energy: -487.082585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.082585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.512716 (E_RNA) where: Base-Base interactions energy: -322.282 where: short stacking energy: -136.299 Base-Backbone interact. energy: -1.377 local terms energy: -163.854422 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -29.502 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -465.664187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.664187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.840129 (E_RNA) where: Base-Base interactions energy: -298.029 where: short stacking energy: -134.364 Base-Backbone interact. energy: -1.565 local terms energy: -166.246610 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -536.910286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.910286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.043290 (E_RNA) where: Base-Base interactions energy: -347.378 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.657 local terms energy: -189.007987 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -54.733 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: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -400.810022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.810022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.152048 (E_RNA) where: Base-Base interactions energy: -237.814 where: short stacking energy: -109.337 Base-Backbone interact. energy: 0.049 local terms energy: -163.386788 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -380.185178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.185178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.228183 (E_RNA) where: Base-Base interactions energy: -238.425 where: short stacking energy: -107.753 Base-Backbone interact. energy: 0.678 local terms energy: -142.480572 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -339.258972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.258972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.409016 (E_RNA) where: Base-Base interactions energy: -203.756 where: short stacking energy: -89.292 Base-Backbone interact. energy: -0.408 local terms energy: -135.245694 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -12.380 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: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -656.075677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.075677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.093207 (E_RNA) where: Base-Base interactions energy: -440.740 where: short stacking energy: -222.241 Base-Backbone interact. energy: -0.018 local terms energy: -224.335440 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: 9.018 (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: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -655.475570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.475570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.617049 (E_RNA) where: Base-Base interactions energy: -450.282 where: short stacking energy: -203.987 Base-Backbone interact. energy: -0.831 local terms energy: -204.503532 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -54.432 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: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -625.636846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.636846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.771096 (E_RNA) where: Base-Base interactions energy: -448.570 where: short stacking energy: -184.360 Base-Backbone interact. energy: 1.490 local terms energy: -178.691037 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -610.907278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.907278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.908879 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -194.442 Base-Backbone interact. energy: -1.265 local terms energy: -196.105272 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 10.002 (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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -498.588952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.588952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.739399 (E_RNA) where: Base-Base interactions energy: -336.611 where: short stacking energy: -147.042 Base-Backbone interact. energy: -0.590 local terms energy: -161.538324 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -550.634404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.634404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712579 (E_RNA) where: Base-Base interactions energy: -359.394 where: short stacking energy: -183.342 Base-Backbone interact. energy: -0.467 local terms energy: -190.851460 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -490.611952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.611952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.176800 (E_RNA) where: Base-Base interactions energy: -329.936 where: short stacking energy: -135.127 Base-Backbone interact. energy: -0.970 local terms energy: -160.270558 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -369.485030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.485030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.694367 (E_RNA) where: Base-Base interactions energy: -225.419 where: short stacking energy: -102.927 Base-Backbone interact. energy: -0.777 local terms energy: -143.498470 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -19.869 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: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -369.071092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.071092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.231558 (E_RNA) where: Base-Base interactions energy: -203.075 where: short stacking energy: -99.476 Base-Backbone interact. energy: -0.539 local terms energy: -165.617007 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -328.002031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.002031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.654843 (E_RNA) where: Base-Base interactions energy: -200.738 where: short stacking energy: -95.029 Base-Backbone interact. energy: -0.169 local terms energy: -127.747966 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -12.490 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: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -663.470094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.470094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.828825 (E_RNA) where: Base-Base interactions energy: -456.885 where: short stacking energy: -197.207 Base-Backbone interact. energy: -0.852 local terms energy: -206.091970 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -635.873162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.873162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.999016 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -208.517 Base-Backbone interact. energy: 0.867 local terms energy: -220.373207 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: 9.126 (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: 102 Temperature: 1.000000 Total energy: -629.938881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.938881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.147237 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -198.105 Base-Backbone interact. energy: -1.009 local terms energy: -200.777354 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -54.558 Dist. restrs. and SS energy: 9.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -609.806276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.806276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.980460 (E_RNA) where: Base-Base interactions energy: -439.185 where: short stacking energy: -174.412 Base-Backbone interact. energy: -0.336 local terms energy: -170.459186 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -36.920 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: 102 Temperature: 1.100000 Total energy: -567.977759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.977759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.635479 (E_RNA) where: Base-Base interactions energy: -380.668 where: short stacking energy: -195.707 Base-Backbone interact. energy: -0.004 local terms energy: -187.962877 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -483.407832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.407832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.469810 (E_RNA) where: Base-Base interactions energy: -311.257 where: short stacking energy: -132.189 Base-Backbone interact. energy: -0.229 local terms energy: -171.983205 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -504.332852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.332852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.544462 (E_RNA) where: Base-Base interactions energy: -355.198 where: short stacking energy: -150.900 Base-Backbone interact. energy: -0.371 local terms energy: -148.975499 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -398.261296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.261296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.470327 (E_RNA) where: Base-Base interactions energy: -250.412 where: short stacking energy: -121.767 Base-Backbone interact. energy: -0.340 local terms energy: -147.718561 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -29.599 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: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -392.415481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.415481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.574996 (E_RNA) where: Base-Base interactions energy: -239.127 where: short stacking energy: -122.751 Base-Backbone interact. energy: -0.169 local terms energy: -153.278937 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -326.469644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.469644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.898913 (E_RNA) where: Base-Base interactions energy: -200.510 where: short stacking energy: -86.078 Base-Backbone interact. energy: -0.270 local terms energy: -126.119602 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -15.362 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -663.821181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.821181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.314845 (E_RNA) where: Base-Base interactions energy: -449.005 where: short stacking energy: -206.015 Base-Backbone interact. energy: -0.427 local terms energy: -214.882378 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -57.038 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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -648.283719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.283719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.808467 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -191.892 Base-Backbone interact. energy: -2.222 local terms energy: -216.256472 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. 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: -633.887918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.887918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.634124 (E_RNA) where: Base-Base interactions energy: -424.418 where: short stacking energy: -208.875 Base-Backbone interact. energy: 0.504 local terms energy: -219.720351 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -65.338 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -610.340365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.340365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.459811 (E_RNA) where: Base-Base interactions energy: -436.793 where: short stacking energy: -171.910 Base-Backbone interact. energy: -0.446 local terms energy: -173.221426 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -43.549 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -564.818386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.818386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.975717 (E_RNA) where: Base-Base interactions energy: -368.479 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.100 local terms energy: -196.396584 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -55.118 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -501.298069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.298069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.439073 (E_RNA) where: Base-Base interactions energy: -336.044 where: short stacking energy: -133.403 Base-Backbone interact. energy: -0.784 local terms energy: -164.611081 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -26.222 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: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -459.025238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.025238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.369674 (E_RNA) where: Base-Base interactions energy: -295.812 where: short stacking energy: -129.116 Base-Backbone interact. energy: -0.571 local terms energy: -162.986586 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -329.039416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.039416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.242582 (E_RNA) where: Base-Base interactions energy: -189.077 where: short stacking energy: -98.016 Base-Backbone interact. energy: -0.375 local terms energy: -139.790328 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -19.493 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: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -339.364121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.364121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.389678 (E_RNA) where: Base-Base interactions energy: -200.183 where: short stacking energy: -101.543 Base-Backbone interact. energy: -0.760 local terms energy: -138.447325 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -7.608 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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -388.869101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.869101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.875039 (E_RNA) where: Base-Base interactions energy: -254.142 where: short stacking energy: -103.264 Base-Backbone interact. energy: -1.479 local terms energy: -133.254467 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -661.797081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.797081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.813656 (E_RNA) where: Base-Base interactions energy: -443.438 where: short stacking energy: -199.355 Base-Backbone interact. energy: -1.527 local terms energy: -216.848644 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -56.143 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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -652.541054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.541054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.045900 (E_RNA) where: Base-Base interactions energy: -450.442 where: short stacking energy: -197.848 Base-Backbone interact. energy: 0.066 local terms energy: -212.669559 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -61.981 Dist. restrs. and SS energy: 10.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -617.646245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.646245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.692230 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -166.690 Base-Backbone interact. energy: 0.305 local terms energy: -184.794144 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -610.547516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.547516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.001816 (E_RNA) where: Base-Base interactions energy: -422.075 where: short stacking energy: -207.153 Base-Backbone interact. energy: -0.868 local terms energy: -197.059113 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -65.335 Dist. restrs. and SS energy: 9.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -514.440361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.440361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.495796 (E_RNA) where: Base-Base interactions energy: -347.878 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.583 local terms energy: -166.035033 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -34.633 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: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -549.082364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.082364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.769583 (E_RNA) where: Base-Base interactions energy: -365.553 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.206 local terms energy: -184.011121 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -54.473 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -430.530043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.530043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.869882 (E_RNA) where: Base-Base interactions energy: -283.799 where: short stacking energy: -123.002 Base-Backbone interact. energy: -0.703 local terms energy: -146.368348 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -348.285432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.285432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.556713 (E_RNA) where: Base-Base interactions energy: -212.534 where: short stacking energy: -102.112 Base-Backbone interact. energy: -0.619 local terms energy: -135.404053 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -365.446439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.446439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.627317 (E_RNA) where: Base-Base interactions energy: -211.304 where: short stacking energy: -102.363 Base-Backbone interact. energy: -0.034 local terms energy: -154.290045 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -13.946 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: 104 Temperature: 1.350000 Total energy: -346.982326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.982326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.360952 (E_RNA) where: Base-Base interactions energy: -217.746 where: short stacking energy: -99.191 Base-Backbone interact. energy: -2.322 local terms energy: -127.293355 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -14.699 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -665.048318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.048318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.414687 (E_RNA) where: Base-Base interactions energy: -463.496 where: short stacking energy: -206.482 Base-Backbone interact. energy: 0.122 local terms energy: -202.040474 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -643.317602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.317602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.576244 (E_RNA) where: Base-Base interactions energy: -452.538 where: short stacking energy: -196.172 Base-Backbone interact. energy: -1.014 local terms energy: -199.024199 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: 9.259 (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: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -620.298299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.298299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.624704 (E_RNA) where: Base-Base interactions energy: -433.448 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.864 local terms energy: -186.312629 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -49.887 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -619.346147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.346147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.341259 (E_RNA) where: Base-Base interactions energy: -421.485 where: short stacking energy: -222.859 Base-Backbone interact. energy: 0.238 local terms energy: -208.093997 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -71.723 Dist. restrs. and SS energy: 9.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -512.632392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.632392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.154204 (E_RNA) where: Base-Base interactions energy: -331.678 where: short stacking energy: -138.699 Base-Backbone interact. energy: 0.716 local terms energy: -182.192608 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -528.647047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.647047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.326471 (E_RNA) where: Base-Base interactions energy: -361.064 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.196 local terms energy: -168.065923 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -46.965 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: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -460.588554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.588554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.798238 (E_RNA) where: Base-Base interactions energy: -305.501 where: short stacking energy: -133.080 Base-Backbone interact. energy: -1.185 local terms energy: -154.112712 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -392.451726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.451726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.553509 (E_RNA) where: Base-Base interactions energy: -242.782 where: short stacking energy: -117.437 Base-Backbone interact. energy: -1.346 local terms energy: -148.425729 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -29.730 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: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -341.468179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.468179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.876929 (E_RNA) where: Base-Base interactions energy: -193.262 where: short stacking energy: -100.023 Base-Backbone interact. energy: -0.391 local terms energy: -148.224184 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -25.130 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: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -381.874575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.874575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.391172 (E_RNA) where: Base-Base interactions energy: -243.799 where: short stacking energy: -118.901 Base-Backbone interact. energy: 1.216 local terms energy: -139.808030 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -652.705505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.705505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.777462 (E_RNA) where: Base-Base interactions energy: -449.437 where: short stacking energy: -200.901 Base-Backbone interact. energy: -0.372 local terms energy: -202.968154 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -54.349 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: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -642.341257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.341257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.370639 (E_RNA) where: Base-Base interactions energy: -449.309 where: short stacking energy: -209.735 Base-Backbone interact. energy: 1.947 local terms energy: -204.008810 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -62.438 Dist. restrs. and SS energy: 9.029 (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: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -608.956740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.956740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.192797 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -201.601 Base-Backbone interact. energy: -1.002 local terms energy: -210.155875 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -62.308 Dist. restrs. and SS energy: 11.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -578.180351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.180351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.411600 (E_RNA) where: Base-Base interactions energy: -387.594 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.346 local terms energy: -190.472287 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -48.320 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -521.526801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.526801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.634651 (E_RNA) where: Base-Base interactions energy: -349.412 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.697 local terms energy: -171.524889 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -39.766 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: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -537.542936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.542936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.419750 (E_RNA) where: Base-Base interactions energy: -357.267 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.024 local terms energy: -181.128818 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -453.495590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.495590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.542976 (E_RNA) where: Base-Base interactions energy: -308.743 where: short stacking energy: -131.640 Base-Backbone interact. energy: 2.764 local terms energy: -147.564515 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -26.494 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: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -372.007082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.007082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.120054 (E_RNA) where: Base-Base interactions energy: -244.005 where: short stacking energy: -104.408 Base-Backbone interact. energy: 0.402 local terms energy: -128.517791 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -346.078000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.078000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.173592 (E_RNA) where: Base-Base interactions energy: -200.862 where: short stacking energy: -88.570 Base-Backbone interact. energy: -0.778 local terms energy: -144.533578 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -18.786 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: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -353.122336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.122336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.335167 (E_RNA) where: Base-Base interactions energy: -228.223 where: short stacking energy: -97.092 Base-Backbone interact. energy: -0.808 local terms energy: -125.303856 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -672.724989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.724989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.618657 (E_RNA) where: Base-Base interactions energy: -466.115 where: short stacking energy: -205.086 Base-Backbone interact. energy: -1.397 local terms energy: -206.106616 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -56.335 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -635.652284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.652284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.548882 (E_RNA) where: Base-Base interactions energy: -442.003 where: short stacking energy: -199.803 Base-Backbone interact. energy: -0.518 local terms energy: -203.027427 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 9.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -603.794408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.794408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.445276 (E_RNA) where: Base-Base interactions energy: -413.686 where: short stacking energy: -201.789 Base-Backbone interact. energy: -0.095 local terms energy: -200.664667 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: 10.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -560.118942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.118942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.405431 (E_RNA) where: Base-Base interactions energy: -372.662 where: short stacking energy: -173.601 Base-Backbone interact. energy: 3.665 local terms energy: -191.408090 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -42.761 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: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -552.628989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.628989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.754177 (E_RNA) where: Base-Base interactions energy: -378.122 where: short stacking energy: -161.881 Base-Backbone interact. energy: 0.422 local terms energy: -175.054452 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -523.685293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.685293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.698358 (E_RNA) where: Base-Base interactions energy: -357.835 where: short stacking energy: -170.333 Base-Backbone interact. energy: 0.234 local terms energy: -166.097727 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -46.879 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: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -476.172177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.172177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.862312 (E_RNA) where: Base-Base interactions energy: -308.052 where: short stacking energy: -143.956 Base-Backbone interact. energy: -0.881 local terms energy: -167.929050 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -419.673594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.673594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.187464 (E_RNA) where: Base-Base interactions energy: -276.845 where: short stacking energy: -117.802 Base-Backbone interact. energy: 5.272 local terms energy: -148.614644 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -314.385301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.385301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.461996 (E_RNA) where: Base-Base interactions energy: -205.133 where: short stacking energy: -94.861 Base-Backbone interact. energy: -0.263 local terms energy: -109.065388 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -355.420690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.420690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.212591 (E_RNA) where: Base-Base interactions energy: -225.292 where: short stacking energy: -97.667 Base-Backbone interact. energy: -0.032 local terms energy: -130.888428 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -677.131495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.131495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.389978 (E_RNA) where: Base-Base interactions energy: -468.970 where: short stacking energy: -210.061 Base-Backbone interact. energy: -0.673 local terms energy: -207.747149 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -55.071 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: 108 Temperature: 0.950000 Total energy: -643.284788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.284788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.896440 (E_RNA) where: Base-Base interactions energy: -442.244 where: short stacking energy: -211.846 Base-Backbone interact. energy: -1.612 local terms energy: -208.039578 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -58.967 Dist. restrs. and SS energy: 8.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -601.496800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.496800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.076175 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -186.422 Base-Backbone interact. energy: -0.505 local terms energy: -209.995290 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -62.253 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -582.132755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.132755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.251150 (E_RNA) where: Base-Base interactions energy: -383.795 where: short stacking energy: -180.177 Base-Backbone interact. energy: -0.456 local terms energy: -197.999938 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -47.217 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: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -550.287575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.287575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.301272 (E_RNA) where: Base-Base interactions energy: -348.368 where: short stacking energy: -150.377 Base-Backbone interact. energy: 0.190 local terms energy: -202.123339 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -45.300 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: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -544.572657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.572657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.716820 (E_RNA) where: Base-Base interactions energy: -377.378 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.249 local terms energy: -167.089779 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -473.989411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.989411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.999548 (E_RNA) where: Base-Base interactions energy: -305.172 where: short stacking energy: -127.293 Base-Backbone interact. energy: -1.695 local terms energy: -167.132554 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -377.632541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.632541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.674963 (E_RNA) where: Base-Base interactions energy: -238.510 where: short stacking energy: -100.451 Base-Backbone interact. energy: -0.271 local terms energy: -138.893341 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -19.168 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: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -357.304476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.304476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.320119 (E_RNA) where: Base-Base interactions energy: -222.397 where: short stacking energy: -109.506 Base-Backbone interact. energy: -0.058 local terms energy: -134.864613 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -20.473 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: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -331.164968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.164968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.327221 (E_RNA) where: Base-Base interactions energy: -207.043 where: short stacking energy: -92.443 Base-Backbone interact. energy: 2.752 local terms energy: -127.036566 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -15.747 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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -673.675320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.675320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.452591 (E_RNA) where: Base-Base interactions energy: -465.363 where: short stacking energy: -202.287 Base-Backbone interact. energy: -0.673 local terms energy: -208.417320 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -53.735 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: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -645.585546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.585546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.225245 (E_RNA) where: Base-Base interactions energy: -438.891 where: short stacking energy: -208.464 Base-Backbone interact. energy: -1.610 local terms energy: -214.724225 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -59.620 Dist. restrs. and SS energy: 9.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -605.742910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.742910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.677854 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -200.804 Base-Backbone interact. energy: -0.862 local terms energy: -196.386040 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -553.592924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.592924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626788 (E_RNA) where: Base-Base interactions energy: -358.754 where: short stacking energy: -176.621 Base-Backbone interact. energy: -0.225 local terms energy: -194.647994 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -585.409967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.409967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.466787 (E_RNA) where: Base-Base interactions energy: -411.251 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.661 local terms energy: -173.554693 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -43.238 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: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -516.604746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.604746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.379647 (E_RNA) where: Base-Base interactions energy: -345.811 where: short stacking energy: -132.908 Base-Backbone interact. energy: -1.164 local terms energy: -170.404787 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -29.094 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: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -460.671193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.671193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.730864 (E_RNA) where: Base-Base interactions energy: -303.752 where: short stacking energy: -127.766 Base-Backbone interact. energy: -0.645 local terms energy: -156.334604 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -27.435 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: 109 Temperature: 1.250000 Total energy: -367.474034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.474034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.558585 (E_RNA) where: Base-Base interactions energy: -237.586 where: short stacking energy: -101.662 Base-Backbone interact. energy: -0.597 local terms energy: -129.375615 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -13.274 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: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -363.740150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.740150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.039339 (E_RNA) where: Base-Base interactions energy: -224.344 where: short stacking energy: -102.020 Base-Backbone interact. energy: -0.113 local terms energy: -139.582242 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -339.774553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.774553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.940784 (E_RNA) where: Base-Base interactions energy: -203.356 where: short stacking energy: -102.360 Base-Backbone interact. energy: 3.168 local terms energy: -139.752921 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -18.694 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: 110 Temperature: 0.900000 Total energy: -678.955496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.955496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.056722 (E_RNA) where: Base-Base interactions energy: -464.432 where: short stacking energy: -200.995 Base-Backbone interact. energy: -0.900 local terms energy: -213.724942 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -634.434627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.434627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.665864 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -199.294 Base-Backbone interact. energy: -0.355 local terms energy: -206.934914 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -57.250 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -599.419624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.419624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.774496 (E_RNA) where: Base-Base interactions energy: -396.731 where: short stacking energy: -198.424 Base-Backbone interact. energy: -0.306 local terms energy: -211.738132 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -59.442 Dist. restrs. and SS energy: 9.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -559.328138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.328138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.468546 (E_RNA) where: Base-Base interactions energy: -368.485 where: short stacking energy: -175.134 Base-Backbone interact. energy: -0.185 local terms energy: -190.798522 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -48.839 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: 110 Temperature: 1.100000 Total energy: -603.685287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.685287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.193528 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -191.033 Base-Backbone interact. energy: -0.975 local terms energy: -191.175545 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -505.597192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.597192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.599093 (E_RNA) where: Base-Base interactions energy: -346.504 where: short stacking energy: -153.403 Base-Backbone interact. energy: 0.371 local terms energy: -159.465625 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -35.259 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: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -477.857409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.857409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.011136 (E_RNA) where: Base-Base interactions energy: -304.956 where: short stacking energy: -130.593 Base-Backbone interact. energy: 0.996 local terms energy: -174.050964 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -31.110 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: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -380.236435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.236435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.432335 (E_RNA) where: Base-Base interactions energy: -247.290 where: short stacking energy: -125.354 Base-Backbone interact. energy: -0.765 local terms energy: -132.377955 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -24.441 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: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -338.577877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.577877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.040371 (E_RNA) where: Base-Base interactions energy: -209.995 where: short stacking energy: -101.304 Base-Backbone interact. energy: 0.465 local terms energy: -129.509674 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -10.248 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: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -332.353638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.353638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.440254 (E_RNA) where: Base-Base interactions energy: -209.505 where: short stacking energy: -93.056 Base-Backbone interact. energy: 3.028 local terms energy: -125.963291 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -671.486017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.486017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.486017 (E_RNA) where: Base-Base interactions energy: -465.681 where: short stacking energy: -213.377 Base-Backbone interact. energy: -0.980 local terms energy: -204.824980 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -57.980 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -634.072240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.072240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.508396 (E_RNA) where: Base-Base interactions energy: -444.754 where: short stacking energy: -198.263 Base-Backbone interact. energy: -0.088 local terms energy: -199.666415 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: 10.436 (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: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -614.032587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.032587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.417327 (E_RNA) where: Base-Base interactions energy: -413.378 where: short stacking energy: -196.832 Base-Backbone interact. energy: -0.172 local terms energy: -209.867863 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -63.946 Dist. restrs. and SS energy: 9.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -594.836488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.836488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.111394 (E_RNA) where: Base-Base interactions energy: -400.120 where: short stacking energy: -173.929 Base-Backbone interact. energy: -0.474 local terms energy: -194.516462 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -48.307 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: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -553.807530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.807530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.043070 (E_RNA) where: Base-Base interactions energy: -365.401 where: short stacking energy: -177.666 Base-Backbone interact. energy: 1.556 local terms energy: -190.197990 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -48.253 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -480.513752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.513752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.682192 (E_RNA) where: Base-Base interactions energy: -320.831 where: short stacking energy: -144.986 Base-Backbone interact. energy: 0.560 local terms energy: -160.411081 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -32.294 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: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -483.743831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.743831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.919623 (E_RNA) where: Base-Base interactions energy: -316.436 where: short stacking energy: -123.761 Base-Backbone interact. energy: -0.770 local terms energy: -166.713995 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -27.916 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: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -384.229184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.229184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.231676 (E_RNA) where: Base-Base interactions energy: -243.139 where: short stacking energy: -113.949 Base-Backbone interact. energy: -1.078 local terms energy: -140.014566 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -19.922 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: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -357.382882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.382882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.547023 (E_RNA) where: Base-Base interactions energy: -221.099 where: short stacking energy: -102.914 Base-Backbone interact. energy: -2.516 local terms energy: -133.931966 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -20.736 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: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -350.486619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.486619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.553607 (E_RNA) where: Base-Base interactions energy: -213.377 where: short stacking energy: -94.571 Base-Backbone interact. energy: -0.767 local terms energy: -136.409377 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -18.105 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -678.477184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.477184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.848575 (E_RNA) where: Base-Base interactions energy: -461.032 where: short stacking energy: -205.221 Base-Backbone interact. energy: -0.495 local terms energy: -217.322102 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -61.302 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: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -649.054109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.054109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.104591 (E_RNA) where: Base-Base interactions energy: -453.238 where: short stacking energy: -209.403 Base-Backbone interact. energy: -0.075 local terms energy: -205.791148 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -64.076 Dist. restrs. and SS energy: 10.050 (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: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -631.210910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.210910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.391629 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -191.068 Base-Backbone interact. energy: -1.177 local terms energy: -191.141226 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -581.341529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.341529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.512042 (E_RNA) where: Base-Base interactions energy: -388.043 where: short stacking energy: -181.919 Base-Backbone interact. energy: -0.097 local terms energy: -202.371948 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -57.746 Dist. restrs. and SS energy: 9.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -564.775647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.775647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.938536 (E_RNA) where: Base-Base interactions energy: -388.773 where: short stacking energy: -193.127 Base-Backbone interact. energy: -0.450 local terms energy: -175.715842 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -54.737 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: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -490.836632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.836632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.295061 (E_RNA) where: Base-Base interactions energy: -325.127 where: short stacking energy: -149.569 Base-Backbone interact. energy: 1.395 local terms energy: -167.563524 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -464.491171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.491171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.582263 (E_RNA) where: Base-Base interactions energy: -296.487 where: short stacking energy: -129.396 Base-Backbone interact. energy: -0.569 local terms energy: -167.526265 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -28.046 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: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -362.065051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.065051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.195839 (E_RNA) where: Base-Base interactions energy: -220.658 where: short stacking energy: -113.114 Base-Backbone interact. energy: -1.100 local terms energy: -140.437774 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -21.719 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: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -343.393670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.393670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.427622 (E_RNA) where: Base-Base interactions energy: -198.873 where: short stacking energy: -92.767 Base-Backbone interact. energy: -0.574 local terms energy: -143.980604 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -16.550 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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -337.750124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.750124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.762312 (E_RNA) where: Base-Base interactions energy: -202.160 where: short stacking energy: -86.529 Base-Backbone interact. energy: -1.412 local terms energy: -134.190277 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -14.699 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: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -664.126701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.126701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.387813 (E_RNA) where: Base-Base interactions energy: -453.704 where: short stacking energy: -199.412 Base-Backbone interact. energy: 1.372 local terms energy: -212.055560 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -55.892 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -648.631892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.631892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.631892 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -192.659 Base-Backbone interact. energy: -0.302 local terms energy: -205.800240 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -55.261 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: 113 Temperature: 1.000000 Total energy: -627.469714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.469714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.203929 (E_RNA) where: Base-Base interactions energy: -433.959 where: short stacking energy: -189.788 Base-Backbone interact. energy: -0.913 local terms energy: -201.332054 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: 8.734 (S_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: 113 Temperature: 1.050000 Total energy: -599.002994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.002994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.215956 (E_RNA) where: Base-Base interactions energy: -400.864 where: short stacking energy: -200.663 Base-Backbone interact. energy: -0.075 local terms energy: -207.276925 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -60.615 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -548.159127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.159127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.209432 (E_RNA) where: Base-Base interactions energy: -369.003 where: short stacking energy: -174.610 Base-Backbone interact. energy: -0.042 local terms energy: -179.164466 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -49.227 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: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -473.368582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.368582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426553 (E_RNA) where: Base-Base interactions energy: -331.027 where: short stacking energy: -146.627 Base-Backbone interact. energy: -0.709 local terms energy: -141.690575 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -27.730 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: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -426.871780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.871780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.883400 (E_RNA) where: Base-Base interactions energy: -269.259 where: short stacking energy: -126.907 Base-Backbone interact. energy: -0.410 local terms energy: -157.215139 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -27.675 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: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -373.387782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.387782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.552853 (E_RNA) where: Base-Base interactions energy: -224.914 where: short stacking energy: -117.818 Base-Backbone interact. energy: 0.199 local terms energy: -148.838533 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -344.199442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.199442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.702513 (E_RNA) where: Base-Base interactions energy: -223.221 where: short stacking energy: -99.927 Base-Backbone interact. energy: 3.245 local terms energy: -124.726115 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -371.915077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.915077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.106341 (E_RNA) where: Base-Base interactions energy: -225.800 where: short stacking energy: -99.077 Base-Backbone interact. energy: -0.417 local terms energy: -145.889384 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -675.178240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.178240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.526439 (E_RNA) where: Base-Base interactions energy: -469.285 where: short stacking energy: -209.072 Base-Backbone interact. energy: -0.233 local terms energy: -206.008342 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -60.070 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -642.641038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.641038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.057680 (E_RNA) where: Base-Base interactions energy: -448.673 where: short stacking energy: -201.188 Base-Backbone interact. energy: 0.032 local terms energy: -194.416101 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -620.954426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.954426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.085673 (E_RNA) where: Base-Base interactions energy: -423.807 where: short stacking energy: -190.767 Base-Backbone interact. energy: -0.196 local terms energy: -207.082654 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: 10.131 (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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -585.637758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.637758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.636183 (E_RNA) where: Base-Base interactions energy: -395.563 where: short stacking energy: -187.719 Base-Backbone interact. energy: -0.719 local terms energy: -198.354062 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: 8.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -554.327888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.327888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.645650 (E_RNA) where: Base-Base interactions energy: -375.939 where: short stacking energy: -174.370 Base-Backbone interact. energy: -0.357 local terms energy: -178.350333 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -454.687840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.687840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.792673 (E_RNA) where: Base-Base interactions energy: -313.976 where: short stacking energy: -122.233 Base-Backbone interact. energy: -0.056 local terms energy: -140.759917 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -420.855759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.855759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.019300 (E_RNA) where: Base-Base interactions energy: -260.861 where: short stacking energy: -119.491 Base-Backbone interact. energy: -1.200 local terms energy: -158.958968 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -366.709809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.709809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.782630 (E_RNA) where: Base-Base interactions energy: -211.065 where: short stacking energy: -105.833 Base-Backbone interact. energy: 1.869 local terms energy: -157.585896 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -362.215925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.215925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.740125 (E_RNA) where: Base-Base interactions energy: -219.579 where: short stacking energy: -107.436 Base-Backbone interact. energy: 3.080 local terms energy: -146.241377 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -354.195488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.195488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.346087 (E_RNA) where: Base-Base interactions energy: -225.668 where: short stacking energy: -113.174 Base-Backbone interact. energy: 1.723 local terms energy: -130.400846 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -22.822 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: 115 Temperature: 0.900000 Total energy: -663.528955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.528955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.483443 (E_RNA) where: Base-Base interactions energy: -457.674 where: short stacking energy: -205.917 Base-Backbone interact. energy: -0.355 local terms energy: -206.455273 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -57.683 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -650.841971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.841971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.964733 (E_RNA) where: Base-Base interactions energy: -452.998 where: short stacking energy: -196.548 Base-Backbone interact. energy: -1.365 local terms energy: -196.601643 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.032 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -623.714392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.714392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.339596 (E_RNA) where: Base-Base interactions energy: -432.065 where: short stacking energy: -188.544 Base-Backbone interact. energy: -0.371 local terms energy: -201.903623 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 10.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -606.809001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.809001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.444931 (E_RNA) where: Base-Base interactions energy: -418.156 where: short stacking energy: -199.676 Base-Backbone interact. energy: -0.211 local terms energy: -197.077990 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -545.378703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.378703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.275385 (E_RNA) where: Base-Base interactions energy: -366.904 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.340 local terms energy: -179.031388 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -494.062044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.062044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.137170 (E_RNA) where: Base-Base interactions energy: -323.371 where: short stacking energy: -137.903 Base-Backbone interact. energy: 1.158 local terms energy: -171.924500 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -34.907 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -389.385993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.385993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.532592 (E_RNA) where: Base-Base interactions energy: -251.757 where: short stacking energy: -121.567 Base-Backbone interact. energy: -1.328 local terms energy: -136.446741 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -386.220069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.220069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.983669 (E_RNA) where: Base-Base interactions energy: -225.367 where: short stacking energy: -114.843 Base-Backbone interact. energy: -0.864 local terms energy: -160.752218 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -28.504 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: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -349.930304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.930304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.371306 (E_RNA) where: Base-Base interactions energy: -218.177 where: short stacking energy: -110.222 Base-Backbone interact. energy: -0.640 local terms energy: -131.555237 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -331.924488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.924488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.937494 (E_RNA) where: Base-Base interactions energy: -212.615 where: short stacking energy: -102.958 Base-Backbone interact. energy: 0.303 local terms energy: -119.625777 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -673.740014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.740014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.976721 (E_RNA) where: Base-Base interactions energy: -468.743 where: short stacking energy: -191.972 Base-Backbone interact. energy: -0.090 local terms energy: -205.143117 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -55.667 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -651.731382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.731382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.850297 (E_RNA) where: Base-Base interactions energy: -452.685 where: short stacking energy: -202.548 Base-Backbone interact. energy: 1.023 local terms energy: -200.187670 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -57.426 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: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -627.454209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.454209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.525137 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -195.259 Base-Backbone interact. energy: -0.330 local terms energy: -196.796470 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -59.097 Dist. restrs. and SS energy: 10.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -604.262739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.262739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.808228 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -197.588 Base-Backbone interact. energy: -0.028 local terms energy: -207.586188 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -66.228 Dist. restrs. and SS energy: 9.545 (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: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -565.864921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.864921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590167 (E_RNA) where: Base-Base interactions energy: -371.651 where: short stacking energy: -190.552 Base-Backbone interact. energy: -0.350 local terms energy: -194.588635 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -485.250293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.250293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.407223 (E_RNA) where: Base-Base interactions energy: -314.055 where: short stacking energy: -142.716 Base-Backbone interact. energy: -1.205 local terms energy: -170.146497 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -413.810275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.810275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.257320 (E_RNA) where: Base-Base interactions energy: -261.225 where: short stacking energy: -122.758 Base-Backbone interact. energy: -1.296 local terms energy: -151.736709 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -34.121 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: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -388.531323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.531323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.058365 (E_RNA) where: Base-Base interactions energy: -245.585 where: short stacking energy: -111.830 Base-Backbone interact. energy: -0.566 local terms energy: -142.907092 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -357.513605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.513605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.608827 (E_RNA) where: Base-Base interactions energy: -211.806 where: short stacking energy: -111.196 Base-Backbone interact. energy: -0.340 local terms energy: -145.462995 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -343.261247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.261247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.528906 (E_RNA) where: Base-Base interactions energy: -206.283 where: short stacking energy: -97.020 Base-Backbone interact. energy: -1.326 local terms energy: -135.919238 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -19.017 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: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -667.670492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.670492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.837447 (E_RNA) where: Base-Base interactions energy: -456.917 where: short stacking energy: -190.575 Base-Backbone interact. energy: -0.931 local terms energy: -209.989839 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -55.746 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -642.376241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.376241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.816041 (E_RNA) where: Base-Base interactions energy: -450.546 where: short stacking energy: -202.096 Base-Backbone interact. energy: -1.149 local terms energy: -191.120586 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -626.692166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.692166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.382925 (E_RNA) where: Base-Base interactions energy: -426.500 where: short stacking energy: -188.258 Base-Backbone interact. energy: 0.650 local terms energy: -211.533062 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: 10.691 (S_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: 117 Temperature: 1.050000 Total energy: -599.955365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.955365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.204978 (E_RNA) where: Base-Base interactions energy: -395.387 where: short stacking energy: -203.443 Base-Backbone interact. energy: -0.026 local terms energy: -213.792422 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: 9.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -590.126339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.126339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.539989 (E_RNA) where: Base-Base interactions energy: -393.596 where: short stacking energy: -192.567 Base-Backbone interact. energy: -0.093 local terms energy: -196.850432 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -487.060722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.060722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.222615 (E_RNA) where: Base-Base interactions energy: -317.483 where: short stacking energy: -140.721 Base-Backbone interact. energy: -1.346 local terms energy: -168.394316 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -34.854 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: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -414.676486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.676486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.734511 (E_RNA) where: Base-Base interactions energy: -263.860 where: short stacking energy: -127.513 Base-Backbone interact. energy: -0.162 local terms energy: -150.712124 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -404.397201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.397201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.732060 (E_RNA) where: Base-Base interactions energy: -268.800 where: short stacking energy: -116.090 Base-Backbone interact. energy: -0.540 local terms energy: -135.392781 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -23.302 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: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -342.259773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.259773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.788167 (E_RNA) where: Base-Base interactions energy: -208.934 where: short stacking energy: -95.189 Base-Backbone interact. energy: 0.173 local terms energy: -134.026663 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -320.032617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.032617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.273802 (E_RNA) where: Base-Base interactions energy: -205.340 where: short stacking energy: -88.954 Base-Backbone interact. energy: -0.583 local terms energy: -114.350929 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -661.000262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.000262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.064103 (E_RNA) where: Base-Base interactions energy: -456.912 where: short stacking energy: -193.238 Base-Backbone interact. energy: -0.631 local terms energy: -203.520572 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -56.438 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: 118 Temperature: 0.950000 Total energy: -651.015762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.015762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.146836 (E_RNA) where: Base-Base interactions energy: -448.963 where: short stacking energy: -193.869 Base-Backbone interact. energy: -0.967 local terms energy: -201.216533 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -52.357 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: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -628.212683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.212683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.653171 (E_RNA) where: Base-Base interactions energy: -439.898 where: short stacking energy: -195.431 Base-Backbone interact. energy: 0.223 local terms energy: -197.978035 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -586.244065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.244065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149981 (E_RNA) where: Base-Base interactions energy: -392.778 where: short stacking energy: -192.291 Base-Backbone interact. energy: 0.820 local terms energy: -204.191311 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: 9.906 (S_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: 118 Temperature: 1.100000 Total energy: -529.279349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.279349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.279349 (E_RNA) where: Base-Base interactions energy: -357.346 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.882 local terms energy: -171.050866 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -559.274518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.274518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.361316 (E_RNA) where: Base-Base interactions energy: -374.292 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.295 local terms energy: -184.774773 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -412.251603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.251603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.368926 (E_RNA) where: Base-Base interactions energy: -255.796 where: short stacking energy: -131.599 Base-Backbone interact. energy: -0.514 local terms energy: -156.059191 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -25.504 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: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -387.642470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.642470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.664524 (E_RNA) where: Base-Base interactions energy: -239.907 where: short stacking energy: -103.832 Base-Backbone interact. energy: -1.063 local terms energy: -146.694899 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -18.572 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -372.857701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.857701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.982702 (E_RNA) where: Base-Base interactions energy: -232.250 where: short stacking energy: -107.524 Base-Backbone interact. energy: -0.907 local terms energy: -139.824973 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -23.142 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: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -347.803301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.803301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.130159 (E_RNA) where: Base-Base interactions energy: -209.207 where: short stacking energy: -100.572 Base-Backbone interact. energy: -0.431 local terms energy: -138.491475 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -675.193020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.193020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.476844 (E_RNA) where: Base-Base interactions energy: -455.588 where: short stacking energy: -204.334 Base-Backbone interact. energy: -1.073 local terms energy: -218.816107 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -640.696348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.696348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.198147 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -198.388 Base-Backbone interact. energy: -0.166 local terms energy: -215.192594 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -61.823 Dist. restrs. and SS energy: 10.502 (S_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: 119 Temperature: 1.000000 Total energy: -653.587575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.587575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.988135 (E_RNA) where: Base-Base interactions energy: -451.543 where: short stacking energy: -192.395 Base-Backbone interact. energy: -1.175 local terms energy: -201.270020 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -604.366532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.800353 (E_RNA) where: Base-Base interactions energy: -409.908 where: short stacking energy: -202.628 Base-Backbone interact. energy: -0.008 local terms energy: -204.883790 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -66.344 Dist. restrs. and SS energy: 10.434 (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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -512.667614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.667614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.681761 (E_RNA) where: Base-Base interactions energy: -338.071 where: short stacking energy: -161.828 Base-Backbone interact. energy: -1.180 local terms energy: -173.430454 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -34.733 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: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -552.232814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.232814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.502972 (E_RNA) where: Base-Base interactions energy: -360.667 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.127 local terms energy: -191.708346 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -422.818065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.818065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.375916 (E_RNA) where: Base-Base interactions energy: -276.345 where: short stacking energy: -120.515 Base-Backbone interact. energy: -0.317 local terms energy: -146.714318 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -371.421211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.421211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.107533 (E_RNA) where: Base-Base interactions energy: -244.232 where: short stacking energy: -118.416 Base-Backbone interact. energy: -0.558 local terms energy: -127.317836 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -366.224990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.224990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.403563 (E_RNA) where: Base-Base interactions energy: -224.188 where: short stacking energy: -104.731 Base-Backbone interact. energy: 3.399 local terms energy: -145.615004 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -18.543 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -323.540469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.540469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.943847 (E_RNA) where: Base-Base interactions energy: -191.774 where: short stacking energy: -101.689 Base-Backbone interact. energy: 0.463 local terms energy: -132.632069 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -12.630 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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -674.637238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.637238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.865769 (E_RNA) where: Base-Base interactions energy: -465.015 where: short stacking energy: -195.439 Base-Backbone interact. energy: 0.082 local terms energy: -209.933336 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -55.352 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: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -629.728833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.728833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.877501 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -190.988 Base-Backbone interact. energy: 0.881 local terms energy: -202.991919 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -57.197 Dist. restrs. and SS energy: 9.149 (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: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -615.084854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.084854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.328457 (E_RNA) where: Base-Base interactions energy: -413.643 where: short stacking energy: -194.026 Base-Backbone interact. energy: -0.036 local terms energy: -211.649903 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -66.807 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -638.788572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.788572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.515373 (E_RNA) where: Base-Base interactions energy: -430.282 where: short stacking energy: -191.859 Base-Backbone interact. energy: -0.376 local terms energy: -208.857979 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -562.027989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.027989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.504646 (E_RNA) where: Base-Base interactions energy: -365.470 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.284 local terms energy: -196.750526 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -486.231820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.231820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.635374 (E_RNA) where: Base-Base interactions energy: -337.184 where: short stacking energy: -136.154 Base-Backbone interact. energy: -1.311 local terms energy: -148.139644 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -442.890275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.890275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.053221 (E_RNA) where: Base-Base interactions energy: -289.837 where: short stacking energy: -128.794 Base-Backbone interact. energy: -0.328 local terms energy: -152.888205 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -381.087866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.087866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.256466 (E_RNA) where: Base-Base interactions energy: -230.602 where: short stacking energy: -108.496 Base-Backbone interact. energy: -1.187 local terms energy: -149.467876 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -21.890 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: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -387.201425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.201425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.861256 (E_RNA) where: Base-Base interactions energy: -246.992 where: short stacking energy: -103.505 Base-Backbone interact. energy: -0.346 local terms energy: -140.522784 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -338.517954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.517954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.747268 (E_RNA) where: Base-Base interactions energy: -207.049 where: short stacking energy: -98.804 Base-Backbone interact. energy: -0.685 local terms energy: -131.012570 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -18.123 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: 121 Temperature: 0.900000 Total energy: -656.054041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.054041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.059064 (E_RNA) where: Base-Base interactions energy: -448.044 where: short stacking energy: -189.576 Base-Backbone interact. energy: 0.232 local terms energy: -208.247498 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -55.271 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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -625.600487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.600487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.113395 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -211.830 Base-Backbone interact. energy: -0.169 local terms energy: -202.502993 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -60.359 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -614.372630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.372630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.815197 (E_RNA) where: Base-Base interactions energy: -427.210 where: short stacking energy: -187.896 Base-Backbone interact. energy: 0.249 local terms energy: -196.854670 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: 9.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -627.062210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.062210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.240545 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -194.144 Base-Backbone interact. energy: 1.373 local terms energy: -196.638689 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -53.538 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -547.872357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.872357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.481018 (E_RNA) where: Base-Base interactions energy: -361.674 where: short stacking energy: -172.661 Base-Backbone interact. energy: -0.435 local terms energy: -186.372158 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -495.663871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.663871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.666987 (E_RNA) where: Base-Base interactions energy: -328.736 where: short stacking energy: -124.817 Base-Backbone interact. energy: -0.362 local terms energy: -166.569278 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -24.467 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: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -428.980031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.980031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.241507 (E_RNA) where: Base-Base interactions energy: -278.348 where: short stacking energy: -133.242 Base-Backbone interact. energy: -1.345 local terms energy: -149.548381 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -402.793454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.793454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.025701 (E_RNA) where: Base-Base interactions energy: -268.248 where: short stacking energy: -119.321 Base-Backbone interact. energy: 0.373 local terms energy: -135.151361 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -357.106475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.106475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.463995 (E_RNA) where: Base-Base interactions energy: -208.744 where: short stacking energy: -116.535 Base-Backbone interact. energy: -2.404 local terms energy: -146.316819 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -327.993456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.993456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.603805 (E_RNA) where: Base-Base interactions energy: -192.025 where: short stacking energy: -91.475 Base-Backbone interact. energy: -0.741 local terms energy: -135.838523 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -659.903105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.903105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.970101 (E_RNA) where: Base-Base interactions energy: -448.833 where: short stacking energy: -198.634 Base-Backbone interact. energy: 1.619 local terms energy: -212.756141 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -644.126859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.126859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.248328 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -216.083 Base-Backbone interact. energy: -0.023 local terms energy: -216.910760 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -64.417 Dist. restrs. and SS energy: 9.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -626.440864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.440864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.902667 (E_RNA) where: Base-Base interactions energy: -430.158 where: short stacking energy: -186.022 Base-Backbone interact. energy: -1.713 local terms energy: -204.031944 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -53.875 Dist. restrs. and SS energy: 9.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -612.171497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.171497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.243699 (E_RNA) where: Base-Base interactions energy: -426.202 where: short stacking energy: -190.902 Base-Backbone interact. energy: -0.355 local terms energy: -185.686787 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -48.167 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: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -560.292956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.292956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.838245 (E_RNA) where: Base-Base interactions energy: -376.831 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.193 local terms energy: -183.814219 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -476.600816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.600816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.896748 (E_RNA) where: Base-Base interactions energy: -307.360 where: short stacking energy: -133.304 Base-Backbone interact. energy: -0.330 local terms energy: -169.207244 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -446.670130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.670130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.294943 (E_RNA) where: Base-Base interactions energy: -285.343 where: short stacking energy: -127.542 Base-Backbone interact. energy: -0.611 local terms energy: -161.341276 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -37.935 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: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -369.876350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.876350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.640275 (E_RNA) where: Base-Base interactions energy: -218.652 where: short stacking energy: -113.405 Base-Backbone interact. energy: 0.476 local terms energy: -152.464555 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -22.896 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: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -344.166052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.166052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.819902 (E_RNA) where: Base-Base interactions energy: -217.236 where: short stacking energy: -103.981 Base-Backbone interact. energy: -0.932 local terms energy: -126.652500 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -20.163 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: 122 Temperature: 1.350000 Total energy: -394.941940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.941940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.670215 (E_RNA) where: Base-Base interactions energy: -246.454 where: short stacking energy: -112.069 Base-Backbone interact. energy: 0.341 local terms energy: -149.557167 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -671.909862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.909862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.109105 (E_RNA) where: Base-Base interactions energy: -456.296 where: short stacking energy: -202.105 Base-Backbone interact. energy: -0.747 local terms energy: -215.065380 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -56.490 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -648.576476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.576476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.718255 (E_RNA) where: Base-Base interactions energy: -449.018 where: short stacking energy: -239.205 Base-Backbone interact. energy: -0.806 local terms energy: -207.894241 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -71.218 Dist. restrs. and SS energy: 9.142 (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: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -614.757323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.757323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.767022 (E_RNA) where: Base-Base interactions energy: -431.286 where: short stacking energy: -191.892 Base-Backbone interact. energy: 0.961 local terms energy: -194.442504 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -53.565 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -600.017780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.017780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.017924 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -182.977 Base-Backbone interact. energy: -0.983 local terms energy: -193.193537 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -48.951 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: 123 Temperature: 1.100000 Total energy: -559.653804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.653804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.894171 (E_RNA) where: Base-Base interactions energy: -363.872 where: short stacking energy: -177.777 Base-Backbone interact. energy: 0.161 local terms energy: -196.182714 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -463.344778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.344778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.402875 (E_RNA) where: Base-Base interactions energy: -295.649 where: short stacking energy: -135.734 Base-Backbone interact. energy: -1.155 local terms energy: -166.598887 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -27.524 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: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -424.836920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.836920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.190274 (E_RNA) where: Base-Base interactions energy: -266.445 where: short stacking energy: -116.160 Base-Backbone interact. energy: 3.571 local terms energy: -162.316053 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -392.692796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.692796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.720964 (E_RNA) where: Base-Base interactions energy: -237.671 where: short stacking energy: -114.471 Base-Backbone interact. energy: -0.787 local terms energy: -154.262354 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -23.709 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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -338.514389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.514389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.700197 (E_RNA) where: Base-Base interactions energy: -212.307 where: short stacking energy: -112.700 Base-Backbone interact. energy: 6.737 local terms energy: -133.129726 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -22.532 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: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -357.022802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.022802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.382444 (E_RNA) where: Base-Base interactions energy: -227.715 where: short stacking energy: -101.278 Base-Backbone interact. energy: -0.346 local terms energy: -129.320637 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -15.368 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: 124 Temperature: 0.900000 Total energy: -671.821428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.821428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.054846 (E_RNA) where: Base-Base interactions energy: -448.890 where: short stacking energy: -208.414 Base-Backbone interact. energy: -0.175 local terms energy: -222.989527 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -61.812 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: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -629.603958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.603958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.830436 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -204.900 Base-Backbone interact. energy: -0.334 local terms energy: -213.309721 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -65.733 Dist. restrs. and SS energy: 9.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -645.513501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.513501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.797880 (E_RNA) where: Base-Base interactions energy: -428.350 where: short stacking energy: -190.452 Base-Backbone interact. energy: -0.217 local terms energy: -217.231107 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -56.477 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -599.538986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.538986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.594669 (E_RNA) where: Base-Base interactions energy: -423.041 where: short stacking energy: -189.279 Base-Backbone interact. energy: 0.524 local terms energy: -187.077591 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 10.056 (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: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -539.446905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.446905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.891546 (E_RNA) where: Base-Base interactions energy: -355.585 where: short stacking energy: -162.010 Base-Backbone interact. energy: 1.550 local terms energy: -186.856814 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -48.852 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: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -482.597443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.597443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.289789 (E_RNA) where: Base-Base interactions energy: -335.299 where: short stacking energy: -149.732 Base-Backbone interact. energy: -0.963 local terms energy: -147.027966 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -423.449792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.449792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.610335 (E_RNA) where: Base-Base interactions energy: -257.456 where: short stacking energy: -130.519 Base-Backbone interact. energy: -1.262 local terms energy: -164.892618 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -405.000358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.000358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.752101 (E_RNA) where: Base-Base interactions energy: -255.661 where: short stacking energy: -121.653 Base-Backbone interact. energy: -0.813 local terms energy: -149.278720 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -24.925 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -387.249988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.249988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.371011 (E_RNA) where: Base-Base interactions energy: -244.431 where: short stacking energy: -114.721 Base-Backbone interact. energy: -0.466 local terms energy: -142.473432 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -25.985 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: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -327.618178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.618178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.705028 (E_RNA) where: Base-Base interactions energy: -196.118 where: short stacking energy: -95.390 Base-Backbone interact. energy: -0.121 local terms energy: -131.465347 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -670.729851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.729851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.848318 (E_RNA) where: Base-Base interactions energy: -459.943 where: short stacking energy: -192.382 Base-Backbone interact. energy: 1.914 local terms energy: -212.819279 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -53.888 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -652.096835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.096835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.273057 (E_RNA) where: Base-Base interactions energy: -452.765 where: short stacking energy: -197.135 Base-Backbone interact. energy: 3.689 local terms energy: -203.197691 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -53.990 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -619.423743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.423743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.472646 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -206.894 Base-Backbone interact. energy: -0.043 local terms energy: -213.895599 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -68.801 Dist. restrs. and SS energy: 10.049 (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: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -594.036680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.036680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.144828 (E_RNA) where: Base-Base interactions energy: -393.731 where: short stacking energy: -187.842 Base-Backbone interact. energy: -1.268 local terms energy: -199.145902 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -57.558 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -601.431152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.431152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.769678 (E_RNA) where: Base-Base interactions energy: -416.036 where: short stacking energy: -181.954 Base-Backbone interact. energy: -1.633 local terms energy: -194.101301 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: 10.339 (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: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -519.817464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.817464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.937833 (E_RNA) where: Base-Base interactions energy: -359.155 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.657 local terms energy: -160.125983 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -32.396 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: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -436.930304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.930304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.218464 (E_RNA) where: Base-Base interactions energy: -277.980 where: short stacking energy: -122.724 Base-Backbone interact. energy: -1.258 local terms energy: -157.980789 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -21.424 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: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -415.552765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.552765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.204622 (E_RNA) where: Base-Base interactions energy: -265.057 where: short stacking energy: -128.872 Base-Backbone interact. energy: 1.339 local terms energy: -152.487457 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -34.562 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: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -366.954937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.954937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.293338 (E_RNA) where: Base-Base interactions energy: -233.158 where: short stacking energy: -113.374 Base-Backbone interact. energy: -1.948 local terms energy: -132.187841 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -333.240439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.240439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.328044 (E_RNA) where: Base-Base interactions energy: -190.378 where: short stacking energy: -97.281 Base-Backbone interact. energy: -0.528 local terms energy: -142.422343 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -670.011283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.011283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.223022 (E_RNA) where: Base-Base interactions energy: -469.116 where: short stacking energy: -203.933 Base-Backbone interact. energy: -0.975 local terms energy: -200.132557 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -669.552112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.552112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.794934 (E_RNA) where: Base-Base interactions energy: -450.085 where: short stacking energy: -199.127 Base-Backbone interact. energy: 0.119 local terms energy: -219.829075 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -54.714 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: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -609.724165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.724165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.690260 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -200.172 Base-Backbone interact. energy: -0.045 local terms energy: -217.787590 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -64.728 Dist. restrs. and SS energy: 9.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -567.284725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.284725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.801257 (E_RNA) where: Base-Base interactions energy: -383.673 where: short stacking energy: -189.998 Base-Backbone interact. energy: 0.097 local terms energy: -184.225047 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -54.590 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -586.689614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.689614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.900509 (E_RNA) where: Base-Base interactions energy: -393.667 where: short stacking energy: -170.308 Base-Backbone interact. energy: -1.428 local terms energy: -201.805486 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 10.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -507.147783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.147783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.272513 (E_RNA) where: Base-Base interactions energy: -350.402 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.985 local terms energy: -155.885989 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -30.528 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: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -439.606705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.606705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.898112 (E_RNA) where: Base-Base interactions energy: -285.738 where: short stacking energy: -120.503 Base-Backbone interact. energy: -0.656 local terms energy: -153.504980 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -29.751 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: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -409.076055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.076055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.420749 (E_RNA) where: Base-Base interactions energy: -290.154 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.799 local terms energy: -118.467353 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -30.819 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: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -385.887614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.887614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.033093 (E_RNA) where: Base-Base interactions energy: -247.935 where: short stacking energy: -115.184 Base-Backbone interact. energy: -0.898 local terms energy: -137.200237 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -21.863 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: 126 Temperature: 1.350000 Total energy: -356.245929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.245929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.411772 (E_RNA) where: Base-Base interactions energy: -222.896 where: short stacking energy: -104.252 Base-Backbone interact. energy: -0.673 local terms energy: -132.843629 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -673.454571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.454571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.789377 (E_RNA) where: Base-Base interactions energy: -463.730 where: short stacking energy: -207.897 Base-Backbone interact. energy: 0.267 local terms energy: -210.326082 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -653.749279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.749279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.023044 (E_RNA) where: Base-Base interactions energy: -449.750 where: short stacking energy: -195.078 Base-Backbone interact. energy: -0.238 local terms energy: -204.035867 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -52.899 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -618.622995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.622995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.006876 (E_RNA) where: Base-Base interactions energy: -406.049 where: short stacking energy: -201.654 Base-Backbone interact. energy: -0.105 local terms energy: -222.853346 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -62.964 Dist. restrs. and SS energy: 10.384 (S_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: 127 Temperature: 1.050000 Total energy: -598.995504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.995504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.420186 (E_RNA) where: Base-Base interactions energy: -424.184 where: short stacking energy: -186.421 Base-Backbone interact. energy: 0.233 local terms energy: -184.469436 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -560.402607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.402607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.929988 (E_RNA) where: Base-Base interactions energy: -376.324 where: short stacking energy: -178.205 Base-Backbone interact. energy: -0.128 local terms energy: -184.477880 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -511.917725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.917725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.221149 (E_RNA) where: Base-Base interactions energy: -352.588 where: short stacking energy: -144.053 Base-Backbone interact. energy: -1.922 local terms energy: -157.711670 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -33.426 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: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -427.587347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.587347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.659669 (E_RNA) where: Base-Base interactions energy: -276.259 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.280 local terms energy: -151.120432 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -33.079 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: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -409.036853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.036853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.282774 (E_RNA) where: Base-Base interactions energy: -262.387 where: short stacking energy: -133.462 Base-Backbone interact. energy: -0.172 local terms energy: -146.723843 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -364.753703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.753703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.854472 (E_RNA) where: Base-Base interactions energy: -217.132 where: short stacking energy: -100.467 Base-Backbone interact. energy: -1.110 local terms energy: -146.612660 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -372.325649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.325649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.393437 (E_RNA) where: Base-Base interactions energy: -228.632 where: short stacking energy: -104.500 Base-Backbone interact. energy: 0.168 local terms energy: -143.930349 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -670.903139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.903139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.456957 (E_RNA) where: Base-Base interactions energy: -456.984 where: short stacking energy: -193.131 Base-Backbone interact. energy: -1.464 local terms energy: -213.008926 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -55.372 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -658.991821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.991821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.579126 (E_RNA) where: Base-Base interactions energy: -461.855 where: short stacking energy: -206.056 Base-Backbone interact. energy: 2.979 local terms energy: -200.702668 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -52.733 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: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -617.391876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.391876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.459718 (E_RNA) where: Base-Base interactions energy: -410.744 where: short stacking energy: -199.738 Base-Backbone interact. energy: -0.259 local terms energy: -215.456417 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -64.250 Dist. restrs. and SS energy: 9.068 (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: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -608.849450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.849450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.384638 (E_RNA) where: Base-Base interactions energy: -418.646 where: short stacking energy: -188.796 Base-Backbone interact. energy: -0.617 local terms energy: -199.121321 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -534.521423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.521423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.134410 (E_RNA) where: Base-Base interactions energy: -355.041 where: short stacking energy: -152.749 Base-Backbone interact. energy: 0.061 local terms energy: -180.154670 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -538.297572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.297572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.587226 (E_RNA) where: Base-Base interactions energy: -355.006 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.193 local terms energy: -183.388565 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -428.517650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.517650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.965468 (E_RNA) where: Base-Base interactions energy: -279.146 where: short stacking energy: -127.994 Base-Backbone interact. energy: -0.882 local terms energy: -148.938014 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -410.425862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.425862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.490414 (E_RNA) where: Base-Base interactions energy: -252.441 where: short stacking energy: -126.666 Base-Backbone interact. energy: -0.164 local terms energy: -157.885226 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -31.689 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: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -364.566616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.566616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.978730 (E_RNA) where: Base-Base interactions energy: -243.841 where: short stacking energy: -109.045 Base-Backbone interact. energy: -0.913 local terms energy: -120.225103 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -23.032 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: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -353.268699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.268699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.468653 (E_RNA) where: Base-Base interactions energy: -234.426 where: short stacking energy: -92.185 Base-Backbone interact. energy: 0.887 local terms energy: -119.929087 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -16.607 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: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -676.833132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.833132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.463097 (E_RNA) where: Base-Base interactions energy: -467.932 where: short stacking energy: -205.269 Base-Backbone interact. energy: -0.631 local terms energy: -208.899679 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -55.833 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: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -645.956474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.956474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.030401 (E_RNA) where: Base-Base interactions energy: -447.357 where: short stacking energy: -189.140 Base-Backbone interact. energy: 0.265 local terms energy: -198.938233 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -44.405 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: 129 Temperature: 1.000000 Total energy: -608.252769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.252769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.190567 (E_RNA) where: Base-Base interactions energy: -417.373 where: short stacking energy: -203.408 Base-Backbone interact. energy: -0.458 local terms energy: -199.359493 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -62.341 Dist. restrs. and SS energy: 8.938 (S_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: 129 Temperature: 1.050000 Total energy: -617.122527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.122527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.024317 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -188.222 Base-Backbone interact. energy: -0.442 local terms energy: -197.564935 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -56.097 Dist. restrs. and SS energy: 9.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -539.746940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.746940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.022381 (E_RNA) where: Base-Base interactions energy: -370.799 where: short stacking energy: -147.783 Base-Backbone interact. energy: -1.112 local terms energy: -168.110532 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -428.781982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.781982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.974428 (E_RNA) where: Base-Base interactions energy: -275.787 where: short stacking energy: -136.080 Base-Backbone interact. energy: -0.541 local terms energy: -152.647024 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -548.061806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.061806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.442242 (E_RNA) where: Base-Base interactions energy: -365.597 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.136 local terms energy: -182.709156 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -51.845 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: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -453.007505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.007505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.015455 (E_RNA) where: Base-Base interactions energy: -308.626 where: short stacking energy: -145.556 Base-Backbone interact. energy: 1.195 local terms energy: -145.584513 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -34.884 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: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -352.074053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.074053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.206620 (E_RNA) where: Base-Base interactions energy: -204.589 where: short stacking energy: -104.642 Base-Backbone interact. energy: -0.636 local terms energy: -146.981392 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -337.043225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.043225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.174647 (E_RNA) where: Base-Base interactions energy: -213.177 where: short stacking energy: -103.651 Base-Backbone interact. energy: -0.477 local terms energy: -123.520793 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -9.091 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: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -680.379818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.379818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.308403 (E_RNA) where: Base-Base interactions energy: -470.473 where: short stacking energy: -209.463 Base-Backbone interact. energy: -0.008 local terms energy: -210.828121 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -57.781 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -648.664050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.664050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.716567 (E_RNA) where: Base-Base interactions energy: -449.348 where: short stacking energy: -190.358 Base-Backbone interact. energy: -0.660 local terms energy: -198.708748 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -53.997 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: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -636.874658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.874658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.495659 (E_RNA) where: Base-Base interactions energy: -445.604 where: short stacking energy: -197.491 Base-Backbone interact. energy: -0.919 local terms energy: -199.972871 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -56.709 Dist. restrs. and SS energy: 9.621 (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: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -600.492478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.492478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.528400 (E_RNA) where: Base-Base interactions energy: -399.244 where: short stacking energy: -188.999 Base-Backbone interact. energy: -0.810 local terms energy: -209.473727 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -64.278 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -515.148458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.148458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.276224 (E_RNA) where: Base-Base interactions energy: -342.558 where: short stacking energy: -151.342 Base-Backbone interact. energy: -1.113 local terms energy: -171.604868 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -35.270 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -452.235383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.235383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.269351 (E_RNA) where: Base-Base interactions energy: -268.050 where: short stacking energy: -123.503 Base-Backbone interact. energy: -0.121 local terms energy: -184.098024 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -38.123 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: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -487.382256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.382256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.536027 (E_RNA) where: Base-Base interactions energy: -327.902 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.624 local terms energy: -159.010270 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -37.394 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: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -427.456849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.456849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.727456 (E_RNA) where: Base-Base interactions energy: -279.115 where: short stacking energy: -137.959 Base-Backbone interact. energy: -0.576 local terms energy: -148.035529 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -372.237739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.237739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.328731 (E_RNA) where: Base-Base interactions energy: -221.780 where: short stacking energy: -111.478 Base-Backbone interact. energy: -0.246 local terms energy: -150.302459 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -336.929024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.929024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.730702 (E_RNA) where: Base-Base interactions energy: -188.672 where: short stacking energy: -96.605 Base-Backbone interact. energy: -0.640 local terms energy: -148.418802 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -668.161345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.161345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.500299 (E_RNA) where: Base-Base interactions energy: -464.785 where: short stacking energy: -212.890 Base-Backbone interact. energy: 0.403 local terms energy: -204.118023 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -53.069 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: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -641.477865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.477865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.581239 (E_RNA) where: Base-Base interactions energy: -438.568 where: short stacking energy: -184.403 Base-Backbone interact. energy: 1.150 local terms energy: -204.162861 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -54.467 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: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -630.101186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.101186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.852330 (E_RNA) where: Base-Base interactions energy: -444.652 where: short stacking energy: -199.374 Base-Backbone interact. energy: -0.423 local terms energy: -195.777142 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 10.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -602.899227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.899227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.048710 (E_RNA) where: Base-Base interactions energy: -412.811 where: short stacking energy: -214.354 Base-Backbone interact. energy: 1.486 local terms energy: -201.724019 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -63.470 Dist. restrs. and SS energy: 10.149 (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: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -520.454783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.454783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.503147 (E_RNA) where: Base-Base interactions energy: -344.315 where: short stacking energy: -152.271 Base-Backbone interact. energy: 0.929 local terms energy: -177.117755 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -34.411 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: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -541.341623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.341623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.356199 (E_RNA) where: Base-Base interactions energy: -358.257 where: short stacking energy: -176.267 Base-Backbone interact. energy: -0.561 local terms energy: -182.538194 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -52.255 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: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -470.656489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.656489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.784290 (E_RNA) where: Base-Base interactions energy: -312.353 where: short stacking energy: -131.866 Base-Backbone interact. energy: -0.551 local terms energy: -157.879507 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -398.898049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.898049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.737240 (E_RNA) where: Base-Base interactions energy: -239.599 where: short stacking energy: -120.368 Base-Backbone interact. energy: -0.704 local terms energy: -159.433968 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -341.539682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.539682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.642519 (E_RNA) where: Base-Base interactions energy: -205.962 where: short stacking energy: -84.623 Base-Backbone interact. energy: -0.642 local terms energy: -135.038052 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -347.394536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.394536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.484315 (E_RNA) where: Base-Base interactions energy: -206.991 where: short stacking energy: -93.434 Base-Backbone interact. energy: -0.536 local terms energy: -139.957458 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -677.550002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.550002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.681308 (E_RNA) where: Base-Base interactions energy: -458.216 where: short stacking energy: -208.322 Base-Backbone interact. energy: 0.840 local terms energy: -220.305310 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -660.520790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.520790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.630945 (E_RNA) where: Base-Base interactions energy: -457.910 where: short stacking energy: -191.495 Base-Backbone interact. energy: 0.422 local terms energy: -203.143267 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -52.278 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: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -651.411640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.411640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.116282 (E_RNA) where: Base-Base interactions energy: -464.366 where: short stacking energy: -207.555 Base-Backbone interact. energy: -0.871 local terms energy: -196.879241 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: 10.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -617.136669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.136669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.490843 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -198.949 Base-Backbone interact. energy: 3.262 local terms energy: -214.883875 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -61.040 Dist. restrs. and SS energy: 10.354 (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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -566.137756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.137756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.429784 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.162 local terms energy: -182.552001 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -52.209 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: 132 Temperature: 1.150000 Total energy: -519.067005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.067005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.159512 (E_RNA) where: Base-Base interactions energy: -354.798 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.839 local terms energy: -163.522714 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -35.662 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: 132 Temperature: 1.200000 Total energy: -474.700170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.700170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.276814 (E_RNA) where: Base-Base interactions energy: -313.007 where: short stacking energy: -137.315 Base-Backbone interact. energy: -1.356 local terms energy: -160.913642 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -366.539177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.539177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.767869 (E_RNA) where: Base-Base interactions energy: -214.541 where: short stacking energy: -107.744 Base-Backbone interact. energy: -0.788 local terms energy: -151.439231 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -24.700 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: 132 Temperature: 1.300000 Total energy: -361.487426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.487426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.781093 (E_RNA) where: Base-Base interactions energy: -229.772 where: short stacking energy: -112.422 Base-Backbone interact. energy: 0.784 local terms energy: -132.793173 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -21.233 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: 132 Temperature: 1.350000 Total energy: -327.395939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.395939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.759722 (E_RNA) where: Base-Base interactions energy: -200.844 where: short stacking energy: -94.011 Base-Backbone interact. energy: 0.034 local terms energy: -126.949689 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -662.234486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.234486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.637238 (E_RNA) where: Base-Base interactions energy: -467.095 where: short stacking energy: -205.145 Base-Backbone interact. energy: 0.800 local terms energy: -196.342053 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -649.250946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.250946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.280906 (E_RNA) where: Base-Base interactions energy: -448.236 where: short stacking energy: -199.909 Base-Backbone interact. energy: -2.298 local terms energy: -207.746816 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 9.030 (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: 133 Temperature: 1.000000 Total energy: -632.632349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.632349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.716505 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -182.317 Base-Backbone interact. energy: -0.283 local terms energy: -201.947695 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -49.859 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -582.578089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.578089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.965195 (E_RNA) where: Base-Base interactions energy: -390.893 where: short stacking energy: -188.312 Base-Backbone interact. energy: -0.282 local terms energy: -200.790053 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: 9.387 (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: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -560.575026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.741172 (E_RNA) where: Base-Base interactions energy: -378.485 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.604 local terms energy: -181.652696 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -47.987 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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -506.806930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.806930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.914932 (E_RNA) where: Base-Base interactions energy: -341.609 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.617 local terms energy: -164.688217 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -37.322 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: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -451.582743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.582743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.907874 (E_RNA) where: Base-Base interactions energy: -296.186 where: short stacking energy: -143.216 Base-Backbone interact. energy: -0.373 local terms energy: -155.349631 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -369.199402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.199402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.259940 (E_RNA) where: Base-Base interactions energy: -225.198 where: short stacking energy: -103.311 Base-Backbone interact. energy: -0.782 local terms energy: -143.279755 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -374.981604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.981604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.335023 (E_RNA) where: Base-Base interactions energy: -231.045 where: short stacking energy: -99.422 Base-Backbone interact. energy: -0.414 local terms energy: -143.876282 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -328.030139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.030139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.579347 (E_RNA) where: Base-Base interactions energy: -212.237 where: short stacking energy: -98.016 Base-Backbone interact. energy: -0.828 local terms energy: -115.514137 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -16.658 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: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -674.010330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.010330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.172061 (E_RNA) where: Base-Base interactions energy: -456.115 where: short stacking energy: -208.319 Base-Backbone interact. energy: 0.113 local terms energy: -218.169826 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -58.762 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: 134 Temperature: 0.950000 Total energy: -635.131980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.131980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.080798 (E_RNA) where: Base-Base interactions energy: -436.447 where: short stacking energy: -200.442 Base-Backbone interact. energy: -0.968 local terms energy: -208.666128 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -54.798 Dist. restrs. and SS energy: 10.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -637.875658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.875658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.020980 (E_RNA) where: Base-Base interactions energy: -449.894 where: short stacking energy: -196.312 Base-Backbone interact. energy: -0.447 local terms energy: -187.679975 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -53.037 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: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -589.283191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.283191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.273309 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -192.700 Base-Backbone interact. energy: -0.302 local terms energy: -207.750013 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 10.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -529.695023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.695023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.776901 (E_RNA) where: Base-Base interactions energy: -364.737 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.536 local terms energy: -164.503735 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -553.625404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.625404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.754818 (E_RNA) where: Base-Base interactions energy: -361.567 where: short stacking energy: -178.877 Base-Backbone interact. energy: -0.899 local terms energy: -191.288073 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -436.395614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.395614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.510404 (E_RNA) where: Base-Base interactions energy: -277.953 where: short stacking energy: -140.288 Base-Backbone interact. energy: -0.087 local terms energy: -158.470817 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -29.369 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: 134 Temperature: 1.250000 Total energy: -366.088094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.088094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.585143 (E_RNA) where: Base-Base interactions energy: -217.052 where: short stacking energy: -114.804 Base-Backbone interact. energy: 0.091 local terms energy: -149.623911 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -377.893891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.893891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.987464 (E_RNA) where: Base-Base interactions energy: -240.481 where: short stacking energy: -119.697 Base-Backbone interact. energy: -0.679 local terms energy: -136.826849 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -344.103789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.103789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.248166 (E_RNA) where: Base-Base interactions energy: -201.740 where: short stacking energy: -94.240 Base-Backbone interact. energy: -1.086 local terms energy: -141.421965 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -17.141 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: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -675.023006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.023006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.444506 (E_RNA) where: Base-Base interactions energy: -462.252 where: short stacking energy: -210.265 Base-Backbone interact. energy: -0.260 local terms energy: -212.932391 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -58.215 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -644.905535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.905535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.273192 (E_RNA) where: Base-Base interactions energy: -457.701 where: short stacking energy: -191.664 Base-Backbone interact. energy: -0.834 local terms energy: -186.738784 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -629.521488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.521488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.423130 (E_RNA) where: Base-Base interactions energy: -446.395 where: short stacking energy: -198.311 Base-Backbone interact. energy: -2.235 local terms energy: -190.792640 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: 9.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -593.989960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.989960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.357412 (E_RNA) where: Base-Base interactions energy: -398.665 where: short stacking energy: -189.558 Base-Backbone interact. energy: -1.174 local terms energy: -203.518908 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -58.085 Dist. restrs. and SS energy: 9.367 (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: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -497.218716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.218716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.345353 (E_RNA) where: Base-Base interactions energy: -337.266 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.342 local terms energy: -159.737874 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -542.080809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.080809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.128964 (E_RNA) where: Base-Base interactions energy: -357.434 where: short stacking energy: -174.673 Base-Backbone interact. energy: -0.296 local terms energy: -184.399038 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -54.210 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: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -430.551408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.551408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.621280 (E_RNA) where: Base-Base interactions energy: -260.116 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.539 local terms energy: -169.966299 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -22.758 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: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -364.632963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.632963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.909085 (E_RNA) where: Base-Base interactions energy: -219.854 where: short stacking energy: -94.731 Base-Backbone interact. energy: -0.897 local terms energy: -144.158669 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -358.687640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.687640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.325080 (E_RNA) where: Base-Base interactions energy: -209.059 where: short stacking energy: -106.711 Base-Backbone interact. energy: -0.858 local terms energy: -149.408298 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -336.576623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.576623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.217801 (E_RNA) where: Base-Base interactions energy: -222.895 where: short stacking energy: -83.273 Base-Backbone interact. energy: -0.992 local terms energy: -113.331186 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -12.564 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -660.585807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.585807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.997279 (E_RNA) where: Base-Base interactions energy: -460.925 where: short stacking energy: -198.201 Base-Backbone interact. energy: 1.668 local terms energy: -201.740736 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -648.196868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.196868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.603515 (E_RNA) where: Base-Base interactions energy: -443.796 where: short stacking energy: -197.215 Base-Backbone interact. energy: 0.052 local terms energy: -204.859928 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -626.795593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.795593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.916865 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -189.550 Base-Backbone interact. energy: 0.399 local terms energy: -206.470195 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 10.121 (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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -603.231590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.231590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.688056 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -180.597 Base-Backbone interact. energy: -0.227 local terms energy: -209.707371 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -63.562 Dist. restrs. and SS energy: 9.456 (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: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -495.969343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.969343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.218232 (E_RNA) where: Base-Base interactions energy: -309.701 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.134 local terms energy: -186.383321 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -494.454370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.454370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.105646 (E_RNA) where: Base-Base interactions energy: -325.515 where: short stacking energy: -160.412 Base-Backbone interact. energy: 1.001 local terms energy: -170.591498 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -47.098 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: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -449.182290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.182290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.325440 (E_RNA) where: Base-Base interactions energy: -294.939 where: short stacking energy: -138.538 Base-Backbone interact. energy: -0.242 local terms energy: -154.144354 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -32.167 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: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -369.913913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.913913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.377085 (E_RNA) where: Base-Base interactions energy: -222.604 where: short stacking energy: -102.099 Base-Backbone interact. energy: -0.206 local terms energy: -147.567133 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -348.448466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.448466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.720104 (E_RNA) where: Base-Base interactions energy: -210.394 where: short stacking energy: -95.050 Base-Backbone interact. energy: -0.338 local terms energy: -137.987930 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -363.497325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.497325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.829905 (E_RNA) where: Base-Base interactions energy: -206.090 where: short stacking energy: -101.883 Base-Backbone interact. energy: 0.192 local terms energy: -157.931838 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -24.150 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: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -661.995725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.995725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.189691 (E_RNA) where: Base-Base interactions energy: -461.548 where: short stacking energy: -205.117 Base-Backbone interact. energy: -0.564 local terms energy: -200.077909 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -50.733 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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -661.033920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.033920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.050631 (E_RNA) where: Base-Base interactions energy: -450.006 where: short stacking energy: -204.530 Base-Backbone interact. energy: -1.671 local terms energy: -209.373525 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -636.458234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.458234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.504367 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -178.445 Base-Backbone interact. energy: -0.726 local terms energy: -207.613622 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: 10.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -597.098926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.098926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.007882 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -196.361 Base-Backbone interact. energy: -1.116 local terms energy: -209.588964 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -62.970 Dist. restrs. and SS energy: 8.909 (S_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: -487.339440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.339440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.624266 (E_RNA) where: Base-Base interactions energy: -325.461 where: short stacking energy: -138.725 Base-Backbone interact. energy: 0.026 local terms energy: -162.188765 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -504.823878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.823878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.129112 (E_RNA) where: Base-Base interactions energy: -341.490 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.073 local terms energy: -163.565956 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -438.476587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.476587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.825128 (E_RNA) where: Base-Base interactions energy: -279.245 where: short stacking energy: -139.501 Base-Backbone interact. energy: -0.178 local terms energy: -159.402573 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -28.223 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: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -398.064159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.064159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.574846 (E_RNA) where: Base-Base interactions energy: -247.723 where: short stacking energy: -124.876 Base-Backbone interact. energy: 0.355 local terms energy: -151.207081 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -337.660369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.660369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.982469 (E_RNA) where: Base-Base interactions energy: -209.873 where: short stacking energy: -115.684 Base-Backbone interact. energy: 1.934 local terms energy: -130.044007 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -24.045 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -331.143667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.143667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.427801 (E_RNA) where: Base-Base interactions energy: -218.945 where: short stacking energy: -107.194 Base-Backbone interact. energy: -1.175 local terms energy: -111.307330 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -682.036606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.036606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.253453 (E_RNA) where: Base-Base interactions energy: -467.815 where: short stacking energy: -207.553 Base-Backbone interact. energy: -0.990 local terms energy: -213.448604 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -56.590 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -668.915093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.915093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.042313 (E_RNA) where: Base-Base interactions energy: -458.462 where: short stacking energy: -195.852 Base-Backbone interact. energy: 1.040 local terms energy: -211.620381 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -628.593105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.593105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.679872 (E_RNA) where: Base-Base interactions energy: -433.509 where: short stacking energy: -196.214 Base-Backbone interact. energy: -0.478 local terms energy: -203.692932 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 9.087 (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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -603.384341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.384341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.218064 (E_RNA) where: Base-Base interactions energy: -407.058 where: short stacking energy: -192.260 Base-Backbone interact. energy: 0.272 local terms energy: -206.432425 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -62.195 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -498.138598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.138598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.004229 (E_RNA) where: Base-Base interactions energy: -324.610 where: short stacking energy: -151.257 Base-Backbone interact. energy: 0.795 local terms energy: -175.188704 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -38.502 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -484.468420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.468420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.506911 (E_RNA) where: Base-Base interactions energy: -322.333 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.026 local terms energy: -162.147799 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -475.616970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.616970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.854659 (E_RNA) where: Base-Base interactions energy: -309.896 where: short stacking energy: -146.717 Base-Backbone interact. energy: -0.080 local terms energy: -165.878254 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -428.568034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.568034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.568034 (E_RNA) where: Base-Base interactions energy: -277.520 where: short stacking energy: -148.401 Base-Backbone interact. energy: -0.449 local terms energy: -150.598170 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -32.507 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: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -344.254042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.254042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.675167 (E_RNA) where: Base-Base interactions energy: -219.275 where: short stacking energy: -96.235 Base-Backbone interact. energy: 1.353 local terms energy: -126.752477 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -17.595 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: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -319.736580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.736580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.924379 (E_RNA) where: Base-Base interactions energy: -205.961 where: short stacking energy: -98.455 Base-Backbone interact. energy: -0.655 local terms energy: -113.308949 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -680.375054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.375054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.510414 (E_RNA) where: Base-Base interactions energy: -460.352 where: short stacking energy: -220.401 Base-Backbone interact. energy: -0.697 local terms energy: -219.461840 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -659.718402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.718402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.798857 (E_RNA) where: Base-Base interactions energy: -452.950 where: short stacking energy: -191.088 Base-Backbone interact. energy: -0.535 local terms energy: -206.314185 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -644.267722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.267722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.626326 (E_RNA) where: Base-Base interactions energy: -452.319 where: short stacking energy: -202.965 Base-Backbone interact. energy: -0.816 local terms energy: -200.490678 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -61.751 Dist. restrs. and SS energy: 9.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -526.828116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.828116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.015447 (E_RNA) where: Base-Base interactions energy: -343.820 where: short stacking energy: -145.982 Base-Backbone interact. energy: 0.369 local terms energy: -183.564744 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -38.570 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -583.260216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.260216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.291395 (E_RNA) where: Base-Base interactions energy: -391.492 where: short stacking energy: -190.234 Base-Backbone interact. energy: -0.113 local terms energy: -200.686455 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -63.185 Dist. restrs. and SS energy: 9.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -477.247078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.247078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.713855 (E_RNA) where: Base-Base interactions energy: -303.468 where: short stacking energy: -147.331 Base-Backbone interact. energy: 0.468 local terms energy: -174.713363 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -468.437283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.437283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.042014 (E_RNA) where: Base-Base interactions energy: -303.682 where: short stacking energy: -145.363 Base-Backbone interact. energy: 0.305 local terms energy: -165.665169 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -367.033305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.033305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.601978 (E_RNA) where: Base-Base interactions energy: -234.069 where: short stacking energy: -109.711 Base-Backbone interact. energy: -0.080 local terms energy: -133.452685 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -381.393977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.393977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.861315 (E_RNA) where: Base-Base interactions energy: -237.958 where: short stacking energy: -124.513 Base-Backbone interact. energy: -0.242 local terms energy: -143.660530 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -336.899310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.899310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.899310 (E_RNA) where: Base-Base interactions energy: -203.065 where: short stacking energy: -93.044 Base-Backbone interact. energy: 0.046 local terms energy: -133.879602 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -24.433 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: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -675.718022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.718022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.958168 (E_RNA) where: Base-Base interactions energy: -464.274 where: short stacking energy: -199.738 Base-Backbone interact. energy: -0.763 local terms energy: -210.921198 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -55.169 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: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -653.741127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.741127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.816278 (E_RNA) where: Base-Base interactions energy: -454.026 where: short stacking energy: -194.467 Base-Backbone interact. energy: -0.675 local terms energy: -199.114869 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -621.305306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.305306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.530774 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -191.768 Base-Backbone interact. energy: -0.435 local terms energy: -202.724488 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -56.755 Dist. restrs. and SS energy: 10.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -520.502333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.502333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.688640 (E_RNA) where: Base-Base interactions energy: -357.790 where: short stacking energy: -143.959 Base-Backbone interact. energy: -0.963 local terms energy: -161.935516 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -568.642033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.642033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.174618 (E_RNA) where: Base-Base interactions energy: -378.536 where: short stacking energy: -180.775 Base-Backbone interact. energy: 1.980 local terms energy: -201.618907 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -57.153 Dist. restrs. and SS energy: 9.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -500.514650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.514650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.996713 (E_RNA) where: Base-Base interactions energy: -335.930 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.078 local terms energy: -164.988626 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -456.064284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.064284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.773686 (E_RNA) where: Base-Base interactions energy: -301.200 where: short stacking energy: -140.747 Base-Backbone interact. energy: -1.180 local terms energy: -154.393586 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -35.381 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: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -393.519522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.519522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.658687 (E_RNA) where: Base-Base interactions energy: -256.295 where: short stacking energy: -119.914 Base-Backbone interact. energy: 7.137 local terms energy: -144.500272 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -380.882639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.882639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.991138 (E_RNA) where: Base-Base interactions energy: -229.616 where: short stacking energy: -98.166 Base-Backbone interact. energy: -0.266 local terms energy: -151.108776 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -17.415 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -347.128688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.128688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.308395 (E_RNA) where: Base-Base interactions energy: -219.214 where: short stacking energy: -95.267 Base-Backbone interact. energy: 0.104 local terms energy: -128.198914 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -669.961779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.961779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.256945 (E_RNA) where: Base-Base interactions energy: -449.850 where: short stacking energy: -202.075 Base-Backbone interact. energy: -1.287 local terms energy: -220.120260 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -55.885 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -658.506091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.506091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.066616 (E_RNA) where: Base-Base interactions energy: -457.737 where: short stacking energy: -191.855 Base-Backbone interact. energy: -2.085 local terms energy: -199.244272 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -637.099739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.099739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.138146 (E_RNA) where: Base-Base interactions energy: -438.098 where: short stacking energy: -202.885 Base-Backbone interact. energy: -0.354 local terms energy: -208.686367 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: 10.038 (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: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -602.878563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.878563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.661682 (E_RNA) where: Base-Base interactions energy: -404.243 where: short stacking energy: -197.619 Base-Backbone interact. energy: -0.118 local terms energy: -208.300079 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -59.781 Dist. restrs. and SS energy: 9.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -510.982943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.982943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.032595 (E_RNA) where: Base-Base interactions energy: -342.695 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.201 local terms energy: -168.137119 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -32.649 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: 141 Temperature: 1.150000 Total energy: -524.443399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.443399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.248543 (E_RNA) where: Base-Base interactions energy: -365.277 where: short stacking energy: -169.484 Base-Backbone interact. energy: 1.424 local terms energy: -161.395522 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -38.446 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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -467.450381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.450381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.723055 (E_RNA) where: Base-Base interactions energy: -292.753 where: short stacking energy: -136.961 Base-Backbone interact. energy: -0.476 local terms energy: -174.494136 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -35.777 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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -365.603704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.603704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.940540 (E_RNA) where: Base-Base interactions energy: -229.045 where: short stacking energy: -104.356 Base-Backbone interact. energy: -0.858 local terms energy: -136.037599 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -16.400 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -371.537579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.537579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.812508 (E_RNA) where: Base-Base interactions energy: -239.215 where: short stacking energy: -100.499 Base-Backbone interact. energy: -2.566 local terms energy: -130.031675 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -333.948359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.948359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.201360 (E_RNA) where: Base-Base interactions energy: -189.626 where: short stacking energy: -84.796 Base-Backbone interact. energy: 0.242 local terms energy: -144.816712 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -14.652 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: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -675.717254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.717254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.033970 (E_RNA) where: Base-Base interactions energy: -471.413 where: short stacking energy: -208.032 Base-Backbone interact. energy: 0.244 local terms energy: -204.864572 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -54.320 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: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -653.633920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.633920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.832709 (E_RNA) where: Base-Base interactions energy: -442.929 where: short stacking energy: -188.104 Base-Backbone interact. energy: -0.355 local terms energy: -210.548981 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -610.345814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.345814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.524886 (E_RNA) where: Base-Base interactions energy: -404.268 where: short stacking energy: -198.569 Base-Backbone interact. energy: -0.060 local terms energy: -216.196952 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -60.288 Dist. restrs. and SS energy: 10.179 (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: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -599.913665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.913665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.807942 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -186.260 Base-Backbone interact. energy: -1.382 local terms energy: -201.608111 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 9.894 (S_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: 142 Temperature: 1.100000 Total energy: -531.748159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.748159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.290211 (E_RNA) where: Base-Base interactions energy: -346.245 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.296 local terms energy: -185.749438 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -505.911109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.911109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.941133 (E_RNA) where: Base-Base interactions energy: -363.407 where: short stacking energy: -145.066 Base-Backbone interact. energy: 0.210 local terms energy: -142.743513 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -34.535 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: 142 Temperature: 1.200000 Total energy: -406.722795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.722795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.910370 (E_RNA) where: Base-Base interactions energy: -249.842 where: short stacking energy: -132.552 Base-Backbone interact. energy: -0.269 local terms energy: -156.799396 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -35.548 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: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -458.139101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.139101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.530126 (E_RNA) where: Base-Base interactions energy: -301.280 where: short stacking energy: -136.194 Base-Backbone interact. energy: 0.033 local terms energy: -157.283882 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -340.836144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.836144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.054900 (E_RNA) where: Base-Base interactions energy: -216.728 where: short stacking energy: -108.139 Base-Backbone interact. energy: 0.242 local terms energy: -124.568302 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -16.869 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: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -346.515276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.515276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.097440 (E_RNA) where: Base-Base interactions energy: -229.331 where: short stacking energy: -110.686 Base-Backbone interact. energy: -0.663 local terms energy: -117.103905 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -14.348 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -660.128347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.128347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.485020 (E_RNA) where: Base-Base interactions energy: -458.328 where: short stacking energy: -206.900 Base-Backbone interact. energy: -0.410 local terms energy: -201.746794 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -54.433 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: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -653.565363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.565363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.632211 (E_RNA) where: Base-Base interactions energy: -465.888 where: short stacking energy: -207.282 Base-Backbone interact. energy: -0.022 local terms energy: -187.722098 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -50.440 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: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -615.654006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.654006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.253483 (E_RNA) where: Base-Base interactions energy: -407.139 where: short stacking energy: -198.551 Base-Backbone interact. energy: -0.142 local terms energy: -217.973200 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -61.848 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -602.807435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.807435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.533704 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -188.789 Base-Backbone interact. energy: -1.122 local terms energy: -183.130995 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -517.002909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.002909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.030849 (E_RNA) where: Base-Base interactions energy: -337.796 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.137 local terms energy: -179.098060 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -46.126 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: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -497.549300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.549300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.983928 (E_RNA) where: Base-Base interactions energy: -332.424 where: short stacking energy: -134.086 Base-Backbone interact. energy: -1.047 local terms energy: -164.513178 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -393.947679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.947679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.387018 (E_RNA) where: Base-Base interactions energy: -260.156 where: short stacking energy: -113.527 Base-Backbone interact. energy: -0.643 local terms energy: -133.588795 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -406.258494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.258494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.277867 (E_RNA) where: Base-Base interactions energy: -250.828 where: short stacking energy: -122.003 Base-Backbone interact. energy: -0.651 local terms energy: -154.798464 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -384.830749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.830749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.892353 (E_RNA) where: Base-Base interactions energy: -242.506 where: short stacking energy: -98.898 Base-Backbone interact. energy: 0.781 local terms energy: -143.167738 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -17.140 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: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -322.433738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.433738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.996583 (E_RNA) where: Base-Base interactions energy: -211.520 where: short stacking energy: -100.901 Base-Backbone interact. energy: 0.454 local terms energy: -112.930398 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -661.650910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.650910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.969271 (E_RNA) where: Base-Base interactions energy: -463.925 where: short stacking energy: -201.212 Base-Backbone interact. energy: -0.320 local terms energy: -197.723401 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -647.058342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.058342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.308557 (E_RNA) where: Base-Base interactions energy: -444.647 where: short stacking energy: -189.702 Base-Backbone interact. energy: -0.031 local terms energy: -202.630217 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -52.630 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: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -632.175881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.175881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.204228 (E_RNA) where: Base-Base interactions energy: -444.078 where: short stacking energy: -201.599 Base-Backbone interact. energy: -1.492 local terms energy: -196.634451 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -55.880 Dist. restrs. and SS energy: 10.028 (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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -618.088157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.088157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.981748 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -198.305 Base-Backbone interact. energy: -0.104 local terms energy: -204.773394 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -58.414 Dist. restrs. and SS energy: 8.894 (S_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: 144 Temperature: 1.100000 Total energy: -494.874281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.874281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.103749 (E_RNA) where: Base-Base interactions energy: -341.791 where: short stacking energy: -146.232 Base-Backbone interact. energy: -0.397 local terms energy: -152.914930 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -470.359355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.359355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.434443 (E_RNA) where: Base-Base interactions energy: -307.352 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.247 local terms energy: -162.835241 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -419.580009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.580009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.841966 (E_RNA) where: Base-Base interactions energy: -256.491 where: short stacking energy: -112.649 Base-Backbone interact. energy: -0.532 local terms energy: -162.818388 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -22.961 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: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -354.453282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.453282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.484509 (E_RNA) where: Base-Base interactions energy: -209.839 where: short stacking energy: -82.710 Base-Backbone interact. energy: -0.852 local terms energy: -143.793014 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -360.956205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.956205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.990319 (E_RNA) where: Base-Base interactions energy: -220.803 where: short stacking energy: -95.689 Base-Backbone interact. energy: -0.772 local terms energy: -139.415712 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -13.391 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: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -313.820318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.820318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.083982 (E_RNA) where: Base-Base interactions energy: -193.005 where: short stacking energy: -107.271 Base-Backbone interact. energy: -0.168 local terms energy: -122.911067 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -666.168247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.168247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.242884 (E_RNA) where: Base-Base interactions energy: -466.365 where: short stacking energy: -198.252 Base-Backbone interact. energy: 3.883 local terms energy: -203.760227 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -55.097 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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -640.395775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.395775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.791391 (E_RNA) where: Base-Base interactions energy: -441.761 where: short stacking energy: -200.279 Base-Backbone interact. energy: -1.440 local terms energy: -206.589674 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -57.127 Dist. restrs. and SS energy: 9.396 (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: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -659.503012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.503012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.578613 (E_RNA) where: Base-Base interactions energy: -468.729 where: short stacking energy: -209.776 Base-Backbone interact. energy: -1.103 local terms energy: -189.745978 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -54.908 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: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -593.803735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.803735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.010915 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -187.104 Base-Backbone interact. energy: 1.932 local terms energy: -201.693983 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -533.312692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.312692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.363743 (E_RNA) where: Base-Base interactions energy: -355.865 where: short stacking energy: -157.813 Base-Backbone interact. energy: -1.446 local terms energy: -176.052898 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -41.627 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: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -471.262497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.262497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.782344 (E_RNA) where: Base-Base interactions energy: -307.468 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.190 local terms energy: -164.125005 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -42.241 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: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -434.357238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.357238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.423634 (E_RNA) where: Base-Base interactions energy: -267.059 where: short stacking energy: -121.219 Base-Backbone interact. energy: -0.118 local terms energy: -167.246538 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -376.724122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.724122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.993111 (E_RNA) where: Base-Base interactions energy: -243.120 where: short stacking energy: -106.729 Base-Backbone interact. energy: -0.495 local terms energy: -133.378512 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -16.312 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: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -338.866508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.866508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.442701 (E_RNA) where: Base-Base interactions energy: -209.209 where: short stacking energy: -91.519 Base-Backbone interact. energy: 0.218 local terms energy: -130.452060 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -8.849 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -311.474737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.474737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.632099 (E_RNA) where: Base-Base interactions energy: -198.391 where: short stacking energy: -88.326 Base-Backbone interact. energy: -1.962 local terms energy: -111.279267 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -664.657964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.657964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.741705 (E_RNA) where: Base-Base interactions energy: -462.990 where: short stacking energy: -192.655 Base-Backbone interact. energy: 0.615 local terms energy: -202.367369 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -54.425 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: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -648.374714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.374714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.055591 (E_RNA) where: Base-Base interactions energy: -449.997 where: short stacking energy: -203.941 Base-Backbone interact. energy: -0.771 local terms energy: -208.288177 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -58.763 Dist. restrs. and SS energy: 10.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -653.885483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.885483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.163086 (E_RNA) where: Base-Base interactions energy: -452.882 where: short stacking energy: -187.742 Base-Backbone interact. energy: -0.559 local terms energy: -200.722909 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -587.987107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.987107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252228 (E_RNA) where: Base-Base interactions energy: -400.700 where: short stacking energy: -200.048 Base-Backbone interact. energy: -0.284 local terms energy: -198.267721 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: 11.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -560.155671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.155671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.202856 (E_RNA) where: Base-Base interactions energy: -390.988 where: short stacking energy: -157.597 Base-Backbone interact. energy: -1.087 local terms energy: -168.127658 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -35.162 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: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -493.083410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.083410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.535990 (E_RNA) where: Base-Base interactions energy: -339.630 where: short stacking energy: -147.457 Base-Backbone interact. energy: 0.917 local terms energy: -154.823020 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -452.649788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.649788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.826522 (E_RNA) where: Base-Base interactions energy: -284.502 where: short stacking energy: -141.093 Base-Backbone interact. energy: -0.881 local terms energy: -167.443532 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -32.944 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: 146 Temperature: 1.250000 Total energy: -371.479138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.479138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.482465 (E_RNA) where: Base-Base interactions energy: -231.467 where: short stacking energy: -93.380 Base-Backbone interact. energy: -0.604 local terms energy: -139.411037 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -391.258012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.258012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.650444 (E_RNA) where: Base-Base interactions energy: -238.204 where: short stacking energy: -124.046 Base-Backbone interact. energy: -0.421 local terms energy: -153.025757 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -343.953096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.953096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.173937 (E_RNA) where: Base-Base interactions energy: -209.677 where: short stacking energy: -104.078 Base-Backbone interact. energy: 0.107 local terms energy: -134.603795 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -658.103335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.103335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.212605 (E_RNA) where: Base-Base interactions energy: -458.383 where: short stacking energy: -191.110 Base-Backbone interact. energy: 1.343 local terms energy: -201.172535 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -49.043 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: 147 Temperature: 0.950000 Total energy: -646.577280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.577280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.355073 (E_RNA) where: Base-Base interactions energy: -452.265 where: short stacking energy: -193.244 Base-Backbone interact. energy: -0.319 local terms energy: -194.771742 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -610.642041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.642041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.462092 (E_RNA) where: Base-Base interactions energy: -422.129 where: short stacking energy: -192.703 Base-Backbone interact. energy: -0.898 local terms energy: -197.435737 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 9.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -602.791158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.791158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.087061 (E_RNA) where: Base-Base interactions energy: -412.388 where: short stacking energy: -189.505 Base-Backbone interact. energy: -0.847 local terms energy: -198.852623 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -67.213 Dist. restrs. and SS energy: 9.296 (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: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -548.110848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.110848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.231648 (E_RNA) where: Base-Base interactions energy: -377.230 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.553 local terms energy: -170.448533 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -42.293 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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -454.669111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.669111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.855910 (E_RNA) where: Base-Base interactions energy: -300.931 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.457 local terms energy: -153.466997 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -34.886 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: 147 Temperature: 1.200000 Total energy: -438.939744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.939744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.639205 (E_RNA) where: Base-Base interactions energy: -282.010 where: short stacking energy: -126.850 Base-Backbone interact. energy: -0.091 local terms energy: -157.537972 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -379.983702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.983702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.505699 (E_RNA) where: Base-Base interactions energy: -243.313 where: short stacking energy: -109.558 Base-Backbone interact. energy: 0.076 local terms energy: -137.268052 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -352.936807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.936807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.118223 (E_RNA) where: Base-Base interactions energy: -212.614 where: short stacking energy: -103.147 Base-Backbone interact. energy: 0.084 local terms energy: -140.588392 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -24.198 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: 147 Temperature: 1.350000 Total energy: -364.355957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.355957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.421627 (E_RNA) where: Base-Base interactions energy: -232.672 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.514 local terms energy: -131.235038 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -669.509564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.509564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.037524 (E_RNA) where: Base-Base interactions energy: -451.809 where: short stacking energy: -210.714 Base-Backbone interact. energy: -0.756 local terms energy: -217.472689 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -651.636556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.636556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.929448 (E_RNA) where: Base-Base interactions energy: -456.595 where: short stacking energy: -194.886 Base-Backbone interact. energy: -1.142 local terms energy: -194.192833 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -625.392078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.392078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.781483 (E_RNA) where: Base-Base interactions energy: -442.234 where: short stacking energy: -202.306 Base-Backbone interact. energy: -0.162 local terms energy: -193.385416 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -54.087 Dist. restrs. and SS energy: 10.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -582.464925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.464925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.631575 (E_RNA) where: Base-Base interactions energy: -393.664 where: short stacking energy: -185.029 Base-Backbone interact. energy: -0.927 local terms energy: -199.040695 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -61.848 Dist. restrs. and SS energy: 11.167 (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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -482.348647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.348647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.443874 (E_RNA) where: Base-Base interactions energy: -306.563 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.606 local terms energy: -175.274698 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -37.664 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: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -539.788746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.788746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.167605 (E_RNA) where: Base-Base interactions energy: -368.028 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.351 local terms energy: -171.788680 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -44.691 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: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -412.529189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.529189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.759152 (E_RNA) where: Base-Base interactions energy: -273.767 where: short stacking energy: -130.127 Base-Backbone interact. energy: 0.319 local terms energy: -139.311554 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -22.822 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: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -360.752961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.752961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.851633 (E_RNA) where: Base-Base interactions energy: -223.453 where: short stacking energy: -104.078 Base-Backbone interact. energy: -0.183 local terms energy: -137.215396 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -16.498 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -356.943687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.943687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.014735 (E_RNA) where: Base-Base interactions energy: -213.067 where: short stacking energy: -100.976 Base-Backbone interact. energy: -1.529 local terms energy: -142.418417 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -20.820 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: 148 Temperature: 1.350000 Total energy: -371.713503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.713503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.030718 (E_RNA) where: Base-Base interactions energy: -246.093 where: short stacking energy: -104.587 Base-Backbone interact. energy: 0.416 local terms energy: -126.353766 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -16.743 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -664.508232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.508232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.029832 (E_RNA) where: Base-Base interactions energy: -456.101 where: short stacking energy: -200.876 Base-Backbone interact. energy: -1.055 local terms energy: -207.873439 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -57.950 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -660.150346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.150346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.700192 (E_RNA) where: Base-Base interactions energy: -467.888 where: short stacking energy: -207.165 Base-Backbone interact. energy: -2.409 local terms energy: -200.403550 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -57.738 Dist. restrs. and SS energy: 10.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -644.774755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.774755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.147386 (E_RNA) where: Base-Base interactions energy: -447.028 where: short stacking energy: -190.282 Base-Backbone interact. energy: -0.003 local terms energy: -198.116388 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -588.634450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.634450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.293242 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -200.449 Base-Backbone interact. energy: -0.009 local terms energy: -195.407739 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -63.436 Dist. restrs. and SS energy: 10.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -511.959746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.959746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.359599 (E_RNA) where: Base-Base interactions energy: -313.233 where: short stacking energy: -160.399 Base-Backbone interact. energy: -1.311 local terms energy: -197.815926 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -50.889 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: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -533.888567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.888567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.906262 (E_RNA) where: Base-Base interactions energy: -370.190 where: short stacking energy: -171.895 Base-Backbone interact. energy: 0.782 local terms energy: -164.498673 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -45.596 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: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -469.428001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.428001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.737928 (E_RNA) where: Base-Base interactions energy: -331.894 where: short stacking energy: -144.137 Base-Backbone interact. energy: 0.783 local terms energy: -138.626464 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -36.942 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: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -363.306266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.306266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.450591 (E_RNA) where: Base-Base interactions energy: -219.510 where: short stacking energy: -108.097 Base-Backbone interact. energy: -0.363 local terms energy: -143.576849 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -24.730 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: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -348.760071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.760071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.794446 (E_RNA) where: Base-Base interactions energy: -196.983 where: short stacking energy: -92.760 Base-Backbone interact. energy: -1.245 local terms energy: -150.565803 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -19.334 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: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -319.651435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.651435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.106915 (E_RNA) where: Base-Base interactions energy: -202.787 where: short stacking energy: -92.123 Base-Backbone interact. energy: -1.572 local terms energy: -115.748086 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -672.598000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.598000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.687480 (E_RNA) where: Base-Base interactions energy: -461.614 where: short stacking energy: -207.674 Base-Backbone interact. energy: 0.839 local terms energy: -211.912343 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -59.910 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -644.697654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.697654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.626134 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -206.223 Base-Backbone interact. energy: 0.226 local terms energy: -213.439828 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -57.166 Dist. restrs. and SS energy: 8.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -618.830894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.830894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.090853 (E_RNA) where: Base-Base interactions energy: -426.131 where: short stacking energy: -216.655 Base-Backbone interact. energy: -0.077 local terms energy: -202.882675 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -66.419 Dist. restrs. and SS energy: 10.260 (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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -625.711808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.711808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.752426 (E_RNA) where: Base-Base interactions energy: -438.632 where: short stacking energy: -196.481 Base-Backbone interact. energy: 0.692 local terms energy: -187.812330 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -53.068 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: 150 Temperature: 1.100000 Total energy: -538.526682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.526682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.563476 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -145.203 Base-Backbone interact. energy: -1.503 local terms energy: -164.796609 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -31.483 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -485.151887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.151887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.402507 (E_RNA) where: Base-Base interactions energy: -319.301 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.613 local terms energy: -165.488741 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -478.713333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.713333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.882221 (E_RNA) where: Base-Base interactions energy: -316.228 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.255 local terms energy: -162.399293 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -361.462895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.462895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.780400 (E_RNA) where: Base-Base interactions energy: -215.587 where: short stacking energy: -100.046 Base-Backbone interact. energy: 0.247 local terms energy: -146.440381 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -325.022873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.022873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.104329 (E_RNA) where: Base-Base interactions energy: -196.438 where: short stacking energy: -96.722 Base-Backbone interact. energy: -0.334 local terms energy: -128.331784 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -15.904 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: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -335.412792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.412792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.255385 (E_RNA) where: Base-Base interactions energy: -201.679 where: short stacking energy: -94.637 Base-Backbone interact. energy: -0.464 local terms energy: -134.112882 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -13.677 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: 151 Temperature: 0.900000 Total energy: -651.656314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.656314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.068241 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -200.341 Base-Backbone interact. energy: -0.708 local terms energy: -212.364934 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -58.523 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -628.380459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.380459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.514013 (E_RNA) where: Base-Base interactions energy: -432.948 where: short stacking energy: -200.632 Base-Backbone interact. energy: 0.153 local terms energy: -205.719107 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 10.134 (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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -603.497500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.497500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.287852 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -197.443 Base-Backbone interact. energy: -0.144 local terms energy: -201.850910 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -62.411 Dist. restrs. and SS energy: 9.790 (S_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: 151 Temperature: 1.050000 Total energy: -601.517504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.517504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524042 (E_RNA) where: Base-Base interactions energy: -414.183 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.562 local terms energy: -186.779127 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -547.472791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.472791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.562130 (E_RNA) where: Base-Base interactions energy: -383.649 where: short stacking energy: -167.269 Base-Backbone interact. energy: -1.012 local terms energy: -162.900442 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -47.009 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -485.550909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.550909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.879357 (E_RNA) where: Base-Base interactions energy: -304.867 where: short stacking energy: -138.453 Base-Backbone interact. energy: 2.564 local terms energy: -183.576698 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -472.479977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.479977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.754891 (E_RNA) where: Base-Base interactions energy: -303.477 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.060 local terms energy: -169.217505 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -355.733570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.733570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.875296 (E_RNA) where: Base-Base interactions energy: -204.233 where: short stacking energy: -110.047 Base-Backbone interact. energy: -0.714 local terms energy: -150.927990 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -25.003 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: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -342.734337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.734337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.109439 (E_RNA) where: Base-Base interactions energy: -221.161 where: short stacking energy: -105.329 Base-Backbone interact. energy: -0.011 local terms energy: -121.937717 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -326.058235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.058235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.852207 (E_RNA) where: Base-Base interactions energy: -201.387 where: short stacking energy: -91.340 Base-Backbone interact. energy: -0.169 local terms energy: -125.296660 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -641.887730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.887730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.654978 (E_RNA) where: Base-Base interactions energy: -450.918 where: short stacking energy: -213.575 Base-Backbone interact. energy: -1.272 local terms energy: -199.465142 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -649.034507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.034507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.135574 (E_RNA) where: Base-Base interactions energy: -436.873 where: short stacking energy: -198.503 Base-Backbone interact. energy: -1.076 local terms energy: -211.186365 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -56.668 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: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -614.479688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.479688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.115504 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -201.110 Base-Backbone interact. energy: -0.179 local terms energy: -202.435094 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -58.235 Dist. restrs. and SS energy: 9.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -619.263013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.263013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.505148 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -189.419 Base-Backbone interact. energy: -0.184 local terms energy: -180.866191 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -46.546 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: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -550.247494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.247494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.790028 (E_RNA) where: Base-Base interactions energy: -382.152 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.504 local terms energy: -168.133978 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -481.375546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.375546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.402864 (E_RNA) where: Base-Base interactions energy: -335.812 where: short stacking energy: -145.279 Base-Backbone interact. energy: 0.919 local terms energy: -146.510230 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -488.445072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.445072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.445072 (E_RNA) where: Base-Base interactions energy: -333.277 where: short stacking energy: -143.859 Base-Backbone interact. energy: -0.941 local terms energy: -154.226347 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -369.579325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.579325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.875167 (E_RNA) where: Base-Base interactions energy: -222.812 where: short stacking energy: -114.749 Base-Backbone interact. energy: -0.937 local terms energy: -146.125372 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -29.426 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -342.214205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.214205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.280727 (E_RNA) where: Base-Base interactions energy: -203.666 where: short stacking energy: -97.329 Base-Backbone interact. energy: -0.116 local terms energy: -138.498267 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -17.931 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: 152 Temperature: 1.350000 Total energy: -336.940809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.940809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.016127 (E_RNA) where: Base-Base interactions energy: -196.159 where: short stacking energy: -89.116 Base-Backbone interact. energy: -0.362 local terms energy: -140.494480 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -19.531 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: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -652.483158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.483158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.972043 (E_RNA) where: Base-Base interactions energy: -455.623 where: short stacking energy: -213.503 Base-Backbone interact. energy: -0.720 local terms energy: -206.629634 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 10.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -650.989997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.989997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.255819 (E_RNA) where: Base-Base interactions energy: -457.661 where: short stacking energy: -205.922 Base-Backbone interact. energy: -0.513 local terms energy: -193.081848 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -618.124657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.124657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.704429 (E_RNA) where: Base-Base interactions energy: -405.696 where: short stacking energy: -206.926 Base-Backbone interact. energy: -0.013 local terms energy: -221.995705 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: 9.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -625.947866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.947866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.414956 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -179.421 Base-Backbone interact. energy: -0.754 local terms energy: -197.465004 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -542.189747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.189747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.266765 (E_RNA) where: Base-Base interactions energy: -378.560 where: short stacking energy: -149.135 Base-Backbone interact. energy: 0.065 local terms energy: -163.771522 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -477.311912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.311912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.427251 (E_RNA) where: Base-Base interactions energy: -320.769 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.424 local terms energy: -156.233866 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -465.283584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.283584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.649450 (E_RNA) where: Base-Base interactions energy: -313.402 where: short stacking energy: -131.083 Base-Backbone interact. energy: -0.033 local terms energy: -152.214285 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -358.988835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.988835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.638568 (E_RNA) where: Base-Base interactions energy: -216.105 where: short stacking energy: -103.553 Base-Backbone interact. energy: -0.120 local terms energy: -143.414087 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -393.532989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.532989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.617213 (E_RNA) where: Base-Base interactions energy: -272.186 where: short stacking energy: -115.046 Base-Backbone interact. energy: -0.497 local terms energy: -120.934343 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -340.411721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.411721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.550843 (E_RNA) where: Base-Base interactions energy: -195.383 where: short stacking energy: -95.261 Base-Backbone interact. energy: -0.456 local terms energy: -144.712278 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -12.707 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: 154 Temperature: 0.900000 Total energy: -665.978558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.978558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.303569 (E_RNA) where: Base-Base interactions energy: -456.848 where: short stacking energy: -196.602 Base-Backbone interact. energy: -0.671 local terms energy: -208.784345 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -53.185 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -632.900376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.900376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.459937 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -201.750 Base-Backbone interact. energy: 0.244 local terms energy: -209.712757 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -55.734 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -630.843060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.843060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.159751 (E_RNA) where: Base-Base interactions energy: -428.032 where: short stacking energy: -178.456 Base-Backbone interact. energy: -0.692 local terms energy: -202.435259 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -51.276 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -612.489631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.489631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.828989 (E_RNA) where: Base-Base interactions energy: -400.011 where: short stacking energy: -197.946 Base-Backbone interact. energy: 0.602 local terms energy: -222.420183 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 9.339 (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: 154 Temperature: 1.100000 Total energy: -549.012017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.012017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.349147 (E_RNA) where: Base-Base interactions energy: -382.148 where: short stacking energy: -151.002 Base-Backbone interact. energy: -1.188 local terms energy: -166.013191 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -502.210757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.210757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.680361 (E_RNA) where: Base-Base interactions energy: -339.006 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.419 local terms energy: -163.255899 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -432.310136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.310136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.707104 (E_RNA) where: Base-Base interactions energy: -272.108 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.397 local terms energy: -160.201732 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -29.999 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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -363.201167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.201167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.002597 (E_RNA) where: Base-Base interactions energy: -213.999 where: short stacking energy: -108.302 Base-Backbone interact. energy: -0.117 local terms energy: -149.886236 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -388.798538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.798538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.125969 (E_RNA) where: Base-Base interactions energy: -258.830 where: short stacking energy: -113.122 Base-Backbone interact. energy: -0.662 local terms energy: -129.634094 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -22.383 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: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -368.653279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.653279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.237505 (E_RNA) where: Base-Base interactions energy: -251.060 where: short stacking energy: -112.474 Base-Backbone interact. energy: 5.224 local terms energy: -123.400803 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -12.689 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: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -672.163521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.163521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.641510 (E_RNA) where: Base-Base interactions energy: -453.273 where: short stacking energy: -201.243 Base-Backbone interact. energy: -0.511 local terms energy: -218.857624 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -59.121 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -644.250116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.250116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.628138 (E_RNA) where: Base-Base interactions energy: -461.764 where: short stacking energy: -200.815 Base-Backbone interact. energy: -0.795 local terms energy: -182.068433 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -45.709 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: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -619.513737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.513737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.045660 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -187.939 Base-Backbone interact. energy: -1.004 local terms energy: -195.780158 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 9.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -601.349227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.349227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.332588 (E_RNA) where: Base-Base interactions energy: -399.101 where: short stacking energy: -197.396 Base-Backbone interact. energy: -0.328 local terms energy: -211.903719 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: 9.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -538.586185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.586185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.690656 (E_RNA) where: Base-Base interactions energy: -372.453 where: short stacking energy: -146.533 Base-Backbone interact. energy: 0.506 local terms energy: -166.743930 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -31.611 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: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -495.598531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.598531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.678589 (E_RNA) where: Base-Base interactions energy: -340.529 where: short stacking energy: -158.470 Base-Backbone interact. energy: 0.206 local terms energy: -155.355980 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -451.124247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.124247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.216221 (E_RNA) where: Base-Base interactions energy: -276.981 where: short stacking energy: -138.865 Base-Backbone interact. energy: -0.968 local terms energy: -173.267446 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -37.041 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: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -364.373175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.373175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.539456 (E_RNA) where: Base-Base interactions energy: -237.538 where: short stacking energy: -108.421 Base-Backbone interact. energy: -1.309 local terms energy: -125.693052 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -346.182777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.182777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.366338 (E_RNA) where: Base-Base interactions energy: -197.173 where: short stacking energy: -91.404 Base-Backbone interact. energy: -0.255 local terms energy: -148.938322 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -315.557257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.557257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.815378 (E_RNA) where: Base-Base interactions energy: -206.317 where: short stacking energy: -99.951 Base-Backbone interact. energy: -0.409 local terms energy: -109.089188 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -672.606763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.606763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.620607 (E_RNA) where: Base-Base interactions energy: -460.520 where: short stacking energy: -209.516 Base-Backbone interact. energy: -0.613 local terms energy: -211.487621 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -57.102 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -668.957187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.957187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.198511 (E_RNA) where: Base-Base interactions energy: -467.497 where: short stacking energy: -204.320 Base-Backbone interact. energy: -0.705 local terms energy: -200.995691 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -621.852561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.852561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.404903 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -187.076 Base-Backbone interact. energy: -1.293 local terms energy: -206.080147 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -55.763 Dist. restrs. and SS energy: 8.552 (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: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -589.690677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.690677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.347001 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -188.256 Base-Backbone interact. energy: -0.005 local terms energy: -199.130593 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -58.188 Dist. restrs. and SS energy: 9.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -533.891591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.891591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.061628 (E_RNA) where: Base-Base interactions energy: -368.671 where: short stacking energy: -145.750 Base-Backbone interact. energy: 0.608 local terms energy: -165.998582 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -27.095 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: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -505.199798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.199798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.404052 (E_RNA) where: Base-Base interactions energy: -337.514 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.207 local terms energy: -167.683740 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -38.300 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: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -447.958203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.958203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.278642 (E_RNA) where: Base-Base interactions energy: -299.977 where: short stacking energy: -144.598 Base-Backbone interact. energy: 1.607 local terms energy: -150.908498 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -382.815422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.815422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.815422 (E_RNA) where: Base-Base interactions energy: -247.260 where: short stacking energy: -103.718 Base-Backbone interact. energy: -0.091 local terms energy: -135.464369 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -16.882 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: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -345.053569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.053569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.207458 (E_RNA) where: Base-Base interactions energy: -212.291 where: short stacking energy: -88.552 Base-Backbone interact. energy: 0.361 local terms energy: -133.277430 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -12.668 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -347.110659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.110659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.458967 (E_RNA) where: Base-Base interactions energy: -204.558 where: short stacking energy: -97.978 Base-Backbone interact. energy: -0.646 local terms energy: -142.254843 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -16.817 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: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -667.614033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.614033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.746203 (E_RNA) where: Base-Base interactions energy: -463.603 where: short stacking energy: -205.362 Base-Backbone interact. energy: -0.629 local terms energy: -203.514285 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -55.232 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: 157 Temperature: 0.950000 Total energy: -655.567265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.567265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.680090 (E_RNA) where: Base-Base interactions energy: -461.048 where: short stacking energy: -206.322 Base-Backbone interact. energy: -0.443 local terms energy: -194.188737 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -50.845 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: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -624.352363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.352363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.111292 (E_RNA) where: Base-Base interactions energy: -426.962 where: short stacking energy: -200.484 Base-Backbone interact. energy: -0.843 local terms energy: -206.306845 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -592.761879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.761879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.606779 (E_RNA) where: Base-Base interactions energy: -404.923 where: short stacking energy: -200.017 Base-Backbone interact. energy: 0.068 local terms energy: -196.751932 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -59.193 Dist. restrs. and SS energy: 8.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -541.027885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.027885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.376547 (E_RNA) where: Base-Base interactions energy: -372.611 where: short stacking energy: -145.590 Base-Backbone interact. energy: -0.999 local terms energy: -167.766144 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -500.144364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.144364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.144364 (E_RNA) where: Base-Base interactions energy: -334.517 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.387 local terms energy: -165.240918 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -34.765 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: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -444.782553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.782553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.532661 (E_RNA) where: Base-Base interactions energy: -289.871 where: short stacking energy: -142.006 Base-Backbone interact. energy: -0.530 local terms energy: -155.131873 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -359.343225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.343225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.439253 (E_RNA) where: Base-Base interactions energy: -223.837 where: short stacking energy: -127.911 Base-Backbone interact. energy: 0.106 local terms energy: -135.708707 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -369.283534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.283534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.806288 (E_RNA) where: Base-Base interactions energy: -215.028 where: short stacking energy: -99.225 Base-Backbone interact. energy: -0.272 local terms energy: -154.506316 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -26.249 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: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -333.972424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.972424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.411871 (E_RNA) where: Base-Base interactions energy: -207.456 where: short stacking energy: -105.767 Base-Backbone interact. energy: -0.962 local terms energy: -125.994092 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -10.585 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: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -666.112879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.112879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.262027 (E_RNA) where: Base-Base interactions energy: -447.509 where: short stacking energy: -202.050 Base-Backbone interact. energy: -0.186 local terms energy: -218.566801 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -55.562 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -650.588664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.588664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.843749 (E_RNA) where: Base-Base interactions energy: -457.203 where: short stacking energy: -197.897 Base-Backbone interact. energy: 1.413 local terms energy: -195.053449 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.225 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -623.637267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.637267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.652697 (E_RNA) where: Base-Base interactions energy: -446.946 where: short stacking energy: -195.776 Base-Backbone interact. energy: -0.811 local terms energy: -185.895967 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -54.193 Dist. restrs. and SS energy: 10.015 (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: 158 Temperature: 1.050000 Total energy: -590.570161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.570161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.797923 (E_RNA) where: Base-Base interactions energy: -389.752 where: short stacking energy: -187.713 Base-Backbone interact. energy: -0.018 local terms energy: -210.027681 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: 9.228 (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: 158 Temperature: 1.100000 Total energy: -520.251297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.251297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.506354 (E_RNA) where: Base-Base interactions energy: -359.304 where: short stacking energy: -160.016 Base-Backbone interact. energy: -1.394 local terms energy: -159.808289 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -480.522205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.522205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.628594 (E_RNA) where: Base-Base interactions energy: -304.287 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.317 local terms energy: -176.024760 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -44.310 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: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -399.680646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.680646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.159550 (E_RNA) where: Base-Base interactions energy: -243.775 where: short stacking energy: -114.815 Base-Backbone interact. energy: -0.258 local terms energy: -156.126534 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -422.516205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.516205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.564849 (E_RNA) where: Base-Base interactions energy: -271.531 where: short stacking energy: -117.508 Base-Backbone interact. energy: -1.690 local terms energy: -149.343926 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -25.251 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: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -390.220368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.220368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.506556 (E_RNA) where: Base-Base interactions energy: -259.557 where: short stacking energy: -119.106 Base-Backbone interact. energy: -0.438 local terms energy: -130.511642 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -376.261408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.261408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.320640 (E_RNA) where: Base-Base interactions energy: -230.643 where: short stacking energy: -110.412 Base-Backbone interact. energy: -0.102 local terms energy: -145.575806 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -26.526 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: 159 Temperature: 0.900000 Total energy: -653.175901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.175901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.892800 (E_RNA) where: Base-Base interactions energy: -448.112 where: short stacking energy: -202.592 Base-Backbone interact. energy: -0.397 local terms energy: -205.384197 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -653.762585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.762585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.948345 (E_RNA) where: Base-Base interactions energy: -454.149 where: short stacking energy: -201.443 Base-Backbone interact. energy: 1.300 local terms energy: -201.099100 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -55.720 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: 159 Temperature: 1.000000 Total energy: -613.725116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.725116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.520012 (E_RNA) where: Base-Base interactions energy: -417.460 where: short stacking energy: -186.392 Base-Backbone interact. energy: -0.533 local terms energy: -205.527147 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 9.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -614.290448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.290448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.500430 (E_RNA) where: Base-Base interactions energy: -422.048 where: short stacking energy: -210.248 Base-Backbone interact. energy: 1.059 local terms energy: -201.511286 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -61.049 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -534.386783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.386783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.521042 (E_RNA) where: Base-Base interactions energy: -354.771 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.882 local terms energy: -178.867859 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -474.006937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.006937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.350880 (E_RNA) where: Base-Base interactions energy: -315.743 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.085 local terms energy: -158.522597 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -387.779199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.779199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.003880 (E_RNA) where: Base-Base interactions energy: -243.841 where: short stacking energy: -117.770 Base-Backbone interact. energy: -0.508 local terms energy: -143.654773 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -25.594 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: 159 Temperature: 1.250000 Total energy: -357.595469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.595469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.708477 (E_RNA) where: Base-Base interactions energy: -221.306 where: short stacking energy: -116.035 Base-Backbone interact. energy: 0.870 local terms energy: -137.272668 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -15.982 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -417.798230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.798230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.969134 (E_RNA) where: Base-Base interactions energy: -261.863 where: short stacking energy: -111.560 Base-Backbone interact. energy: -0.623 local terms energy: -155.483560 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -23.882 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: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -367.679149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.679149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.261154 (E_RNA) where: Base-Base interactions energy: -222.704 where: short stacking energy: -119.595 Base-Backbone interact. energy: 1.689 local terms energy: -147.245706 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -654.137548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.137548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.201140 (E_RNA) where: Base-Base interactions energy: -459.469 where: short stacking energy: -194.055 Base-Backbone interact. energy: -0.367 local terms energy: -194.365987 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -49.301 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: 160 Temperature: 0.950000 Total energy: -649.920666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.920666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.191503 (E_RNA) where: Base-Base interactions energy: -451.136 where: short stacking energy: -204.673 Base-Backbone interact. energy: -0.499 local terms energy: -198.555870 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -55.425 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -629.790235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.790235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.661426 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -199.949 Base-Backbone interact. energy: -0.839 local terms energy: -197.322731 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 10.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -580.739106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.739106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.937639 (E_RNA) where: Base-Base interactions energy: -398.914 where: short stacking energy: -179.993 Base-Backbone interact. energy: 1.579 local terms energy: -193.601915 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -56.079 Dist. restrs. and SS energy: 10.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -519.477295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.477295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.522633 (E_RNA) where: Base-Base interactions energy: -342.888 where: short stacking energy: -143.687 Base-Backbone interact. energy: -0.268 local terms energy: -176.366767 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -451.155566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.155566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.197044 (E_RNA) where: Base-Base interactions energy: -281.215 where: short stacking energy: -144.017 Base-Backbone interact. energy: -0.627 local terms energy: -169.354366 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -367.430286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.430286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.618124 (E_RNA) where: Base-Base interactions energy: -220.166 where: short stacking energy: -116.821 Base-Backbone interact. energy: -0.397 local terms energy: -147.054542 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -22.102 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: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -401.147167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.147167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.516131 (E_RNA) where: Base-Base interactions energy: -236.653 where: short stacking energy: -117.861 Base-Backbone interact. energy: 0.055 local terms energy: -164.918148 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -397.564998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.564998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.679581 (E_RNA) where: Base-Base interactions energy: -254.790 where: short stacking energy: -123.921 Base-Backbone interact. energy: -0.191 local terms energy: -142.698604 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -363.059048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.059048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.515269 (E_RNA) where: Base-Base interactions energy: -230.770 where: short stacking energy: -109.357 Base-Backbone interact. energy: -0.417 local terms energy: -132.327940 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -23.430 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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -654.197756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.197756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.391128 (E_RNA) where: Base-Base interactions energy: -444.126 where: short stacking energy: -192.127 Base-Backbone interact. energy: -0.149 local terms energy: -210.116225 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -49.344 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -643.151884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.151884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.321917 (E_RNA) where: Base-Base interactions energy: -453.985 where: short stacking energy: -200.894 Base-Backbone interact. energy: -0.218 local terms energy: -189.118903 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -634.946894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.946894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.019034 (E_RNA) where: Base-Base interactions energy: -439.211 where: short stacking energy: -200.449 Base-Backbone interact. energy: -1.057 local terms energy: -203.750953 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 9.072 (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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -604.194740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.194740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.771412 (E_RNA) where: Base-Base interactions energy: -406.624 where: short stacking energy: -190.660 Base-Backbone interact. energy: 0.130 local terms energy: -207.277665 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: 9.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -524.528377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.528377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.595326 (E_RNA) where: Base-Base interactions energy: -354.215 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.433 local terms energy: -169.947608 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -449.452249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.452249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.600912 (E_RNA) where: Base-Base interactions energy: -287.770 where: short stacking energy: -139.899 Base-Backbone interact. energy: -0.773 local terms energy: -161.058496 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -30.590 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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -410.812819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.812819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.228847 (E_RNA) where: Base-Base interactions energy: -259.314 where: short stacking energy: -124.693 Base-Backbone interact. energy: -0.206 local terms energy: -151.708286 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -30.877 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: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -441.025698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.025698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.413722 (E_RNA) where: Base-Base interactions energy: -281.253 where: short stacking energy: -126.417 Base-Backbone interact. energy: -0.409 local terms energy: -159.751899 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -374.514890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.514890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.542492 (E_RNA) where: Base-Base interactions energy: -234.110 where: short stacking energy: -107.858 Base-Backbone interact. energy: 1.173 local terms energy: -141.605057 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -26.279 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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -329.740062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.740062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.911558 (E_RNA) where: Base-Base interactions energy: -179.666 where: short stacking energy: -83.466 Base-Backbone interact. energy: -0.877 local terms energy: -149.368538 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -15.543 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: 162 Temperature: 0.900000 Total energy: -653.704347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.704347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.998364 (E_RNA) where: Base-Base interactions energy: -448.121 where: short stacking energy: -188.736 Base-Backbone interact. energy: -0.831 local terms energy: -205.045704 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -646.627744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.627744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.641262 (E_RNA) where: Base-Base interactions energy: -446.444 where: short stacking energy: -198.576 Base-Backbone interact. energy: -0.694 local terms energy: -199.503413 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -55.224 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -633.371547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.371547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.977031 (E_RNA) where: Base-Base interactions energy: -436.735 where: short stacking energy: -199.443 Base-Backbone interact. energy: 0.128 local terms energy: -206.370539 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: 9.605 (S_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: 162 Temperature: 1.050000 Total energy: -599.040786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.040786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.906889 (E_RNA) where: Base-Base interactions energy: -401.301 where: short stacking energy: -199.340 Base-Backbone interact. energy: -0.015 local terms energy: -207.591351 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -528.806878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.806878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.807284 (E_RNA) where: Base-Base interactions energy: -351.828 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.473 local terms energy: -176.506415 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -31.590 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: 162 Temperature: 1.150000 Total energy: -523.182960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.182960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.095103 (E_RNA) where: Base-Base interactions energy: -332.978 where: short stacking energy: -188.889 Base-Backbone interact. energy: -0.069 local terms energy: -191.047893 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -59.825 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -424.440311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.440311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.518944 (E_RNA) where: Base-Base interactions energy: -271.345 where: short stacking energy: -123.108 Base-Backbone interact. energy: 0.888 local terms energy: -154.062362 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -30.008 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: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -394.629315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.629315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.820064 (E_RNA) where: Base-Base interactions energy: -257.440 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.540 local terms energy: -136.839580 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -32.996 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: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -335.081214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.081214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.575742 (E_RNA) where: Base-Base interactions energy: -190.323 where: short stacking energy: -100.094 Base-Backbone interact. energy: -1.370 local terms energy: -143.883212 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -10.062 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: 162 Temperature: 1.350000 Total energy: -335.452369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.452369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.706500 (E_RNA) where: Base-Base interactions energy: -207.401 where: short stacking energy: -97.948 Base-Backbone interact. energy: 0.304 local terms energy: -128.609532 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -656.533968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.533968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.897252 (E_RNA) where: Base-Base interactions energy: -452.368 where: short stacking energy: -181.394 Base-Backbone interact. energy: 0.169 local terms energy: -204.698777 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -656.054109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.054109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.712473 (E_RNA) where: Base-Base interactions energy: -448.878 where: short stacking energy: -198.201 Base-Backbone interact. energy: -0.428 local terms energy: -207.406342 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -55.233 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: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -633.466637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.466637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.243557 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -196.635 Base-Backbone interact. energy: -0.746 local terms energy: -213.697634 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -59.390 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -599.036842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.036842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.943491 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -184.934 Base-Backbone interact. energy: -0.691 local terms energy: -215.129026 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -543.450935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.450935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.722517 (E_RNA) where: Base-Base interactions energy: -356.860 where: short stacking energy: -151.454 Base-Backbone interact. energy: 0.929 local terms energy: -187.791127 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -486.348274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.348274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.623224 (E_RNA) where: Base-Base interactions energy: -313.783 where: short stacking energy: -150.427 Base-Backbone interact. energy: 0.393 local terms energy: -173.233182 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -33.984 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: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -483.212277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.212277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.600796 (E_RNA) where: Base-Base interactions energy: -305.354 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.188 local terms energy: -178.058653 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -362.586731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.586731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.022626 (E_RNA) where: Base-Base interactions energy: -224.963 where: short stacking energy: -99.075 Base-Backbone interact. energy: -0.699 local terms energy: -137.360562 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -18.993 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: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -363.738125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.738125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.058678 (E_RNA) where: Base-Base interactions energy: -233.797 where: short stacking energy: -96.113 Base-Backbone interact. energy: -0.422 local terms energy: -129.839233 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -335.431505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.431505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.431505 (E_RNA) where: Base-Base interactions energy: -208.029 where: short stacking energy: -77.258 Base-Backbone interact. energy: -0.742 local terms energy: -126.660961 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -4.242 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: 164 Temperature: 0.900000 Total energy: -674.951734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.951734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.271919 (E_RNA) where: Base-Base interactions energy: -466.904 where: short stacking energy: -209.048 Base-Backbone interact. energy: 1.852 local terms energy: -210.220287 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -655.071332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.071332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.170620 (E_RNA) where: Base-Base interactions energy: -454.421 where: short stacking energy: -198.361 Base-Backbone interact. energy: 0.167 local terms energy: -200.915952 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -51.171 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: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -636.004313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.004313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.133927 (E_RNA) where: Base-Base interactions energy: -434.657 where: short stacking energy: -204.903 Base-Backbone interact. energy: -0.459 local terms energy: -210.018409 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -57.030 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -597.200533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.200533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.829729 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -200.136 Base-Backbone interact. energy: -0.159 local terms energy: -207.592273 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: 10.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -555.643537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.643537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.753460 (E_RNA) where: Base-Base interactions energy: -391.373 where: short stacking energy: -172.141 Base-Backbone interact. energy: 0.575 local terms energy: -164.955395 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -42.929 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: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -457.495431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.495431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.995397 (E_RNA) where: Base-Base interactions energy: -281.441 where: short stacking energy: -135.378 Base-Backbone interact. energy: 1.274 local terms energy: -177.828283 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -392.238625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.238625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.546538 (E_RNA) where: Base-Base interactions energy: -251.405 where: short stacking energy: -110.654 Base-Backbone interact. energy: 0.421 local terms energy: -141.562522 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -389.853095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.853095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.935733 (E_RNA) where: Base-Base interactions energy: -242.906 where: short stacking energy: -113.685 Base-Backbone interact. energy: -0.184 local terms energy: -146.845725 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -24.603 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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -360.781103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.781103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.935190 (E_RNA) where: Base-Base interactions energy: -210.387 where: short stacking energy: -83.999 Base-Backbone interact. energy: -0.625 local terms energy: -149.923245 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -324.400074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.400074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.522167 (E_RNA) where: Base-Base interactions energy: -196.732 where: short stacking energy: -93.341 Base-Backbone interact. energy: -0.699 local terms energy: -127.091129 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -669.284745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.284745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.305080 (E_RNA) where: Base-Base interactions energy: -454.414 where: short stacking energy: -198.428 Base-Backbone interact. energy: -0.625 local terms energy: -214.265370 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -57.046 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: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -665.241868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.241868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.245413 (E_RNA) where: Base-Base interactions energy: -476.420 where: short stacking energy: -199.877 Base-Backbone interact. energy: -0.429 local terms energy: -188.396718 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -627.886419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.886419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.824880 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -190.398 Base-Backbone interact. energy: -1.769 local terms energy: -201.067326 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 8.938 (S_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: 165 Temperature: 1.050000 Total energy: -613.956578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.956578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.458699 (E_RNA) where: Base-Base interactions energy: -414.314 where: short stacking energy: -204.251 Base-Backbone interact. energy: -0.119 local terms energy: -210.025347 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -64.588 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -548.201153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.201153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.601085 (E_RNA) where: Base-Base interactions energy: -374.867 where: short stacking energy: -162.848 Base-Backbone interact. energy: 0.375 local terms energy: -174.109078 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -35.983 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: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -459.819443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.819443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.942983 (E_RNA) where: Base-Base interactions energy: -304.536 where: short stacking energy: -135.173 Base-Backbone interact. energy: -1.169 local terms energy: -154.237543 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -30.067 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: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -474.295462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.295462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.619412 (E_RNA) where: Base-Base interactions energy: -300.094 where: short stacking energy: -142.477 Base-Backbone interact. energy: 0.207 local terms energy: -174.733030 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -33.538 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: 165 Temperature: 1.250000 Total energy: -384.796147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.796147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.972068 (E_RNA) where: Base-Base interactions energy: -247.324 where: short stacking energy: -115.855 Base-Backbone interact. energy: -0.426 local terms energy: -137.221582 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -22.970 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: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -345.784470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.784470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.306182 (E_RNA) where: Base-Base interactions energy: -199.877 where: short stacking energy: -89.142 Base-Backbone interact. energy: -0.257 local terms energy: -146.172104 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -334.115103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.115103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.201671 (E_RNA) where: Base-Base interactions energy: -202.580 where: short stacking energy: -102.674 Base-Backbone interact. energy: -1.312 local terms energy: -130.310276 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -15.115 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -673.710869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.710869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.942761 (E_RNA) where: Base-Base interactions energy: -464.859 where: short stacking energy: -207.322 Base-Backbone interact. energy: -0.402 local terms energy: -208.681911 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -57.058 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: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -649.641780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.641780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.719329 (E_RNA) where: Base-Base interactions energy: -455.155 where: short stacking energy: -200.587 Base-Backbone interact. energy: -0.444 local terms energy: -194.120346 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -609.688733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.688733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.920286 (E_RNA) where: Base-Base interactions energy: -424.286 where: short stacking energy: -189.259 Base-Backbone interact. energy: -0.615 local terms energy: -195.019013 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -57.850 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -598.976012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.414290 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -194.901 Base-Backbone interact. energy: 1.952 local terms energy: -207.099265 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: 8.438 (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: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -543.721958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.721958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.844549 (E_RNA) where: Base-Base interactions energy: -372.160 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.079 local terms energy: -171.605158 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -41.042 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: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -481.258728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.258728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.699419 (E_RNA) where: Base-Base interactions energy: -323.914 where: short stacking energy: -133.558 Base-Backbone interact. energy: -1.080 local terms energy: -156.705492 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -472.944197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.944197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.425217 (E_RNA) where: Base-Base interactions energy: -313.981 where: short stacking energy: -134.102 Base-Backbone interact. energy: 1.895 local terms energy: -161.339120 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -381.681535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.681535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.726737 (E_RNA) where: Base-Base interactions energy: -244.855 where: short stacking energy: -102.367 Base-Backbone interact. energy: -0.427 local terms energy: -136.444681 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -364.029526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.029526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.061035 (E_RNA) where: Base-Base interactions energy: -239.077 where: short stacking energy: -130.609 Base-Backbone interact. energy: -0.704 local terms energy: -124.280655 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -23.717 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: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -301.606573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.606573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.648573 (E_RNA) where: Base-Base interactions energy: -180.969 where: short stacking energy: -71.488 Base-Backbone interact. energy: -1.041 local terms energy: -120.638294 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: 2.161 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -664.508176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.508176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.848746 (E_RNA) where: Base-Base interactions energy: -454.119 where: short stacking energy: -203.199 Base-Backbone interact. energy: -0.346 local terms energy: -210.383183 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -54.502 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -638.959435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.959435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.701572 (E_RNA) where: Base-Base interactions energy: -447.857 where: short stacking energy: -205.517 Base-Backbone interact. energy: -0.110 local terms energy: -199.734937 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 8.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -643.226831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.226831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.315611 (E_RNA) where: Base-Base interactions energy: -447.398 where: short stacking energy: -187.953 Base-Backbone interact. energy: -0.102 local terms energy: -195.815271 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -51.377 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: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -594.536120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.536120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.786218 (E_RNA) where: Base-Base interactions energy: -400.785 where: short stacking energy: -185.065 Base-Backbone interact. energy: -0.020 local terms energy: -202.981271 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -60.569 Dist. restrs. and SS energy: 9.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -554.263364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.263364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.455624 (E_RNA) where: Base-Base interactions energy: -377.730 where: short stacking energy: -167.443 Base-Backbone interact. energy: -1.104 local terms energy: -175.621037 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -42.247 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: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -492.143587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.143587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.185218 (E_RNA) where: Base-Base interactions energy: -313.858 where: short stacking energy: -148.471 Base-Backbone interact. energy: -0.290 local terms energy: -178.037569 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -457.454722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.454722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.833490 (E_RNA) where: Base-Base interactions energy: -300.429 where: short stacking energy: -125.806 Base-Backbone interact. energy: 0.568 local terms energy: -157.971961 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -396.656978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.656978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.990873 (E_RNA) where: Base-Base interactions energy: -239.606 where: short stacking energy: -132.726 Base-Backbone interact. energy: -0.290 local terms energy: -157.094923 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -27.954 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: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -358.471516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.471516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.809401 (E_RNA) where: Base-Base interactions energy: -231.798 where: short stacking energy: -103.010 Base-Backbone interact. energy: -0.908 local terms energy: -126.103433 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -327.093497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.093497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.324904 (E_RNA) where: Base-Base interactions energy: -201.253 where: short stacking energy: -89.345 Base-Backbone interact. energy: -0.304 local terms energy: -125.768191 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -12.822 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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -660.551132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.551132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.127942 (E_RNA) where: Base-Base interactions energy: -454.308 where: short stacking energy: -196.541 Base-Backbone interact. energy: -0.608 local terms energy: -206.211842 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -56.978 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: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -627.044865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.044865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.661408 (E_RNA) where: Base-Base interactions energy: -427.266 where: short stacking energy: -197.151 Base-Backbone interact. energy: -0.741 local terms energy: -208.654897 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -53.744 Dist. restrs. and SS energy: 9.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -619.514455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.514455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.644372 (E_RNA) where: Base-Base interactions energy: -419.391 where: short stacking energy: -203.561 Base-Backbone interact. energy: -0.694 local terms energy: -210.559582 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -62.110 Dist. restrs. and SS energy: 11.130 (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: 168 Temperature: 1.050000 Total energy: -619.059355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.059355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.418183 (E_RNA) where: Base-Base interactions energy: -434.533 where: short stacking energy: -183.586 Base-Backbone interact. energy: -0.718 local terms energy: -184.167657 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -539.734535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.734535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.812514 (E_RNA) where: Base-Base interactions energy: -353.279 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.486 local terms energy: -186.047591 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -459.373291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.373291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.747313 (E_RNA) where: Base-Base interactions energy: -292.799 where: short stacking energy: -144.465 Base-Backbone interact. energy: -0.179 local terms energy: -166.769199 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -464.564618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.564618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.972945 (E_RNA) where: Base-Base interactions energy: -284.537 where: short stacking energy: -133.050 Base-Backbone interact. energy: -0.305 local terms energy: -180.130325 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -395.310287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.310287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.549109 (E_RNA) where: Base-Base interactions energy: -254.899 where: short stacking energy: -117.155 Base-Backbone interact. energy: -0.971 local terms energy: -139.679205 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -356.468519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.468519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.716650 (E_RNA) where: Base-Base interactions energy: -216.238 where: short stacking energy: -99.933 Base-Backbone interact. energy: 1.942 local terms energy: -142.420434 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -357.890490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.890490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.483845 (E_RNA) where: Base-Base interactions energy: -215.494 where: short stacking energy: -108.165 Base-Backbone interact. energy: 0.736 local terms energy: -143.726469 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -665.183816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.183816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.280538 (E_RNA) where: Base-Base interactions energy: -449.925 where: short stacking energy: -205.367 Base-Backbone interact. energy: -1.246 local terms energy: -214.109794 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -59.769 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -634.602445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.602445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.473124 (E_RNA) where: Base-Base interactions energy: -447.085 where: short stacking energy: -206.738 Base-Backbone interact. energy: -0.570 local terms energy: -195.818029 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -625.300352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.300352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.892401 (E_RNA) where: Base-Base interactions energy: -415.782 where: short stacking energy: -206.587 Base-Backbone interact. energy: -0.094 local terms energy: -220.015833 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -65.336 Dist. restrs. and SS energy: 10.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -623.290258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.290258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.526640 (E_RNA) where: Base-Base interactions energy: -437.074 where: short stacking energy: -176.360 Base-Backbone interact. energy: -0.291 local terms energy: -186.161927 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -41.885 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: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -542.168190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.168190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756901 (E_RNA) where: Base-Base interactions energy: -372.384 where: short stacking energy: -158.273 Base-Backbone interact. energy: -0.442 local terms energy: -169.930884 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -448.364721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.364721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.329685 (E_RNA) where: Base-Base interactions energy: -283.682 where: short stacking energy: -132.420 Base-Backbone interact. energy: 2.815 local terms energy: -168.461817 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -458.241719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.241719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.907183 (E_RNA) where: Base-Base interactions energy: -297.069 where: short stacking energy: -142.649 Base-Backbone interact. energy: -0.385 local terms energy: -161.452660 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -369.550847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.550847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.550847 (E_RNA) where: Base-Base interactions energy: -231.471 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.586 local terms energy: -137.494621 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -18.047 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: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -348.192643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.192643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.297817 (E_RNA) where: Base-Base interactions energy: -208.755 where: short stacking energy: -106.071 Base-Backbone interact. energy: -1.070 local terms energy: -138.472518 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -19.209 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: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -335.712905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.712905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.724476 (E_RNA) where: Base-Base interactions energy: -199.425 where: short stacking energy: -79.464 Base-Backbone interact. energy: 1.928 local terms energy: -138.227413 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -17.063 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: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -641.726899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.726899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.647430 (E_RNA) where: Base-Base interactions energy: -443.598 where: short stacking energy: -205.117 Base-Backbone interact. energy: -0.835 local terms energy: -206.213861 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. 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: -658.102692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.102692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.111384 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -202.998 Base-Backbone interact. energy: -0.629 local terms energy: -217.211795 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -56.476 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -614.903394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.903394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.831736 (E_RNA) where: Base-Base interactions energy: -412.928 where: short stacking energy: -204.888 Base-Backbone interact. energy: -0.040 local terms energy: -211.863664 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -65.820 Dist. restrs. and SS energy: 9.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -620.888065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.888065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.023910 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -190.537 Base-Backbone interact. energy: 0.214 local terms energy: -183.856135 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -557.223183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.223183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.903640 (E_RNA) where: Base-Base interactions energy: -389.770 where: short stacking energy: -161.598 Base-Backbone interact. energy: 2.460 local terms energy: -170.594211 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -461.743922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.743922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.264452 (E_RNA) where: Base-Base interactions energy: -294.632 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.863 local terms energy: -166.769716 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -436.704404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.704404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.009970 (E_RNA) where: Base-Base interactions energy: -290.014 where: short stacking energy: -113.106 Base-Backbone interact. energy: -0.640 local terms energy: -146.356242 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -25.250 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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -356.985314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.985314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.078858 (E_RNA) where: Base-Base interactions energy: -226.248 where: short stacking energy: -109.584 Base-Backbone interact. energy: 1.644 local terms energy: -132.474446 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -13.429 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: 170 Temperature: 1.300000 Total energy: -365.657788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.657788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.788555 (E_RNA) where: Base-Base interactions energy: -230.852 where: short stacking energy: -117.954 Base-Backbone interact. energy: -1.541 local terms energy: -133.395774 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -27.374 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: 170 Temperature: 1.350000 Total energy: -349.057991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.057991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.538078 (E_RNA) where: Base-Base interactions energy: -198.668 where: short stacking energy: -97.797 Base-Backbone interact. energy: 2.730 local terms energy: -153.599646 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -20.189 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: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -657.509254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.509254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.232858 (E_RNA) where: Base-Base interactions energy: -467.494 where: short stacking energy: -205.195 Base-Backbone interact. energy: 2.083 local terms energy: -201.822196 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -63.841 Dist. restrs. and SS energy: 9.724 (S_DIST_RNA) chem. 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: -662.528667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.528667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.789393 (E_RNA) where: Base-Base interactions energy: -451.765 where: short stacking energy: -200.272 Base-Backbone interact. energy: -0.386 local terms energy: -210.638964 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -60.387 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: 171 Temperature: 1.000000 Total energy: -621.470812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.470812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.034191 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -203.990 Base-Backbone interact. energy: -0.313 local terms energy: -207.502295 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -64.921 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -625.545306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.545306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.657319 (E_RNA) where: Base-Base interactions energy: -446.010 where: short stacking energy: -185.287 Base-Backbone interact. energy: 1.712 local terms energy: -181.358623 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -43.177 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: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -559.691655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.691655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.722515 (E_RNA) where: Base-Base interactions energy: -382.033 where: short stacking energy: -153.374 Base-Backbone interact. energy: -1.289 local terms energy: -176.401099 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -461.927862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.927862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.160377 (E_RNA) where: Base-Base interactions energy: -299.989 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.190 local terms energy: -161.980663 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -40.718 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: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -439.754293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.754293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.819767 (E_RNA) where: Base-Base interactions energy: -255.915 where: short stacking energy: -127.198 Base-Backbone interact. energy: -0.153 local terms energy: -183.751736 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -387.092772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.092772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.569516 (E_RNA) where: Base-Base interactions energy: -244.285 where: short stacking energy: -113.003 Base-Backbone interact. energy: -1.370 local terms energy: -141.914433 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -24.468 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: 171 Temperature: 1.300000 Total energy: -352.206781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.206781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.516936 (E_RNA) where: Base-Base interactions energy: -216.188 where: short stacking energy: -97.851 Base-Backbone interact. energy: -0.071 local terms energy: -136.258161 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -27.857 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: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -341.713767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.713767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.054455 (E_RNA) where: Base-Base interactions energy: -218.937 where: short stacking energy: -96.936 Base-Backbone interact. energy: -0.366 local terms energy: -122.751189 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -20.987 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: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -655.860604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.860604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.090796 (E_RNA) where: Base-Base interactions energy: -462.803 where: short stacking energy: -200.073 Base-Backbone interact. energy: -1.233 local terms energy: -202.054435 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -56.511 Dist. restrs. and SS energy: 10.230 (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: 172 Temperature: 0.950000 Total energy: -666.327401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.327401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.353549 (E_RNA) where: Base-Base interactions energy: -456.998 where: short stacking energy: -203.853 Base-Backbone interact. energy: 1.411 local terms energy: -211.766840 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -624.116080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.116080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.263330 (E_RNA) where: Base-Base interactions energy: -441.233 where: short stacking energy: -174.263 Base-Backbone interact. energy: -1.078 local terms energy: -181.952414 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -593.290367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.290367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.135497 (E_RNA) where: Base-Base interactions energy: -405.793 where: short stacking energy: -207.153 Base-Backbone interact. energy: 0.803 local terms energy: -198.146017 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -63.346 Dist. restrs. and SS energy: 9.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -551.766612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.766612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.165302 (E_RNA) where: Base-Base interactions energy: -386.198 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.343 local terms energy: -165.624784 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -466.014154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.014154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.171864 (E_RNA) where: Base-Base interactions energy: -304.408 where: short stacking energy: -145.214 Base-Backbone interact. energy: -0.386 local terms energy: -161.377280 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -412.656253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.656253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.891547 (E_RNA) where: Base-Base interactions energy: -275.129 where: short stacking energy: -129.397 Base-Backbone interact. energy: 0.045 local terms energy: -137.807438 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -428.519288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.519288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.812349 (E_RNA) where: Base-Base interactions energy: -273.874 where: short stacking energy: -128.406 Base-Backbone interact. energy: 0.756 local terms energy: -155.694042 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -31.016 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: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -388.699767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.699767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.556627 (E_RNA) where: Base-Base interactions energy: -227.104 where: short stacking energy: -111.875 Base-Backbone interact. energy: -0.710 local terms energy: -161.742889 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -335.539622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.539622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.667645 (E_RNA) where: Base-Base interactions energy: -204.387 where: short stacking energy: -93.686 Base-Backbone interact. energy: -1.102 local terms energy: -130.178799 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -21.816 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: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -656.796684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.796684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.530664 (E_RNA) where: Base-Base interactions energy: -454.939 where: short stacking energy: -207.804 Base-Backbone interact. energy: -1.262 local terms energy: -210.329847 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -59.902 Dist. restrs. and SS energy: 9.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -661.155154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.155154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.318059 (E_RNA) where: Base-Base interactions energy: -452.061 where: short stacking energy: -205.685 Base-Backbone interact. energy: -0.380 local terms energy: -208.877488 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -632.005939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.005939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.095240 (E_RNA) where: Base-Base interactions energy: -437.205 where: short stacking energy: -186.317 Base-Backbone interact. energy: 0.430 local terms energy: -195.320236 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -50.065 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: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -586.634997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.634997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.851554 (E_RNA) where: Base-Base interactions energy: -398.398 where: short stacking energy: -171.225 Base-Backbone interact. energy: -0.759 local terms energy: -187.694921 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -588.923096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.923096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824489 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -183.902 Base-Backbone interact. energy: -0.722 local terms energy: -198.508908 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: 10.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -433.405025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.405025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.060211 (E_RNA) where: Base-Base interactions energy: -281.652 where: short stacking energy: -141.479 Base-Backbone interact. energy: -0.486 local terms energy: -151.922349 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -442.925158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.925158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.075987 (E_RNA) where: Base-Base interactions energy: -260.952 where: short stacking energy: -133.379 Base-Backbone interact. energy: -0.702 local terms energy: -181.422058 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -429.053110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.053110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.059094 (E_RNA) where: Base-Base interactions energy: -270.453 where: short stacking energy: -128.995 Base-Backbone interact. energy: 0.254 local terms energy: -159.859921 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -33.663 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: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -405.770332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.770332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.291551 (E_RNA) where: Base-Base interactions energy: -275.611 where: short stacking energy: -138.780 Base-Backbone interact. energy: 0.077 local terms energy: -130.757659 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -343.761884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.761884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.930181 (E_RNA) where: Base-Base interactions energy: -208.556 where: short stacking energy: -106.348 Base-Backbone interact. energy: -0.316 local terms energy: -135.057562 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -676.021350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.021350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.217140 (E_RNA) where: Base-Base interactions energy: -461.997 where: short stacking energy: -204.758 Base-Backbone interact. energy: -0.582 local terms energy: -213.638997 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -56.698 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -644.991065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.991065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.621991 (E_RNA) where: Base-Base interactions energy: -440.617 where: short stacking energy: -204.764 Base-Backbone interact. energy: -0.538 local terms energy: -214.467482 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -60.840 Dist. restrs. and SS energy: 10.631 (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: 174 Temperature: 1.000000 Total energy: -611.884862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.884862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.165249 (E_RNA) where: Base-Base interactions energy: -410.875 where: short stacking energy: -174.349 Base-Backbone interact. energy: -0.640 local terms energy: -200.649809 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -574.233306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.233306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.262074 (E_RNA) where: Base-Base interactions energy: -387.026 where: short stacking energy: -173.210 Base-Backbone interact. energy: 0.849 local terms energy: -188.085128 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -46.116 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: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -590.816348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.816348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.732540 (E_RNA) where: Base-Base interactions energy: -405.820 where: short stacking energy: -186.521 Base-Backbone interact. energy: -0.712 local terms energy: -195.199937 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -54.197 Dist. restrs. and SS energy: 10.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -437.188231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.188231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.310931 (E_RNA) where: Base-Base interactions energy: -263.993 where: short stacking energy: -133.426 Base-Backbone interact. energy: 0.001 local terms energy: -173.319075 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -35.435 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: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -468.286219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.286219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.639398 (E_RNA) where: Base-Base interactions energy: -307.434 where: short stacking energy: -137.047 Base-Backbone interact. energy: -0.065 local terms energy: -161.140144 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -406.188518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.188518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.394250 (E_RNA) where: Base-Base interactions energy: -256.310 where: short stacking energy: -127.787 Base-Backbone interact. energy: 0.642 local terms energy: -150.726696 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -368.468236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.468236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.590946 (E_RNA) where: Base-Base interactions energy: -217.680 where: short stacking energy: -114.476 Base-Backbone interact. energy: 0.602 local terms energy: -151.513514 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -328.089588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.089588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.235665 (E_RNA) where: Base-Base interactions energy: -186.390 where: short stacking energy: -97.469 Base-Backbone interact. energy: -0.587 local terms energy: -141.258577 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -16.523 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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -669.279099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.279099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.549877 (E_RNA) where: Base-Base interactions energy: -458.073 where: short stacking energy: -203.189 Base-Backbone interact. energy: -0.363 local terms energy: -211.113956 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -53.945 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: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -626.789047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.789047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.198358 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -180.336 Base-Backbone interact. energy: -1.319 local terms energy: -201.473488 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -623.117178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.117178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.448526 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -201.514 Base-Backbone interact. energy: -2.626 local terms energy: -201.471333 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: 10.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -589.410404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.410404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.741838 (E_RNA) where: Base-Base interactions energy: -405.602 where: short stacking energy: -190.808 Base-Backbone interact. energy: -0.271 local terms energy: -192.868244 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -58.700 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -554.480105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.480105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.595726 (E_RNA) where: Base-Base interactions energy: -385.782 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.916 local terms energy: -167.897711 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -36.790 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -479.860781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.860781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.052916 (E_RNA) where: Base-Base interactions energy: -316.628 where: short stacking energy: -145.480 Base-Backbone interact. energy: -1.562 local terms energy: -161.862426 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -418.470884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.470884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.782333 (E_RNA) where: Base-Base interactions energy: -274.161 where: short stacking energy: -135.876 Base-Backbone interact. energy: -1.127 local terms energy: -143.494351 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -377.835595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.835595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.902134 (E_RNA) where: Base-Base interactions energy: -238.540 where: short stacking energy: -119.486 Base-Backbone interact. energy: -1.229 local terms energy: -138.133502 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -18.084 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: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -405.139197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.139197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.465433 (E_RNA) where: Base-Base interactions energy: -261.646 where: short stacking energy: -117.613 Base-Backbone interact. energy: -0.184 local terms energy: -143.635506 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -22.541 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -362.708523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.708523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.955392 (E_RNA) where: Base-Base interactions energy: -225.706 where: short stacking energy: -110.731 Base-Backbone interact. energy: -0.557 local terms energy: -136.692187 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -669.632616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.632616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.121631 (E_RNA) where: Base-Base interactions energy: -467.908 where: short stacking energy: -204.097 Base-Backbone interact. energy: 0.213 local terms energy: -202.426538 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -628.352045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.352045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.869843 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -191.286 Base-Backbone interact. energy: -1.362 local terms energy: -197.321628 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -613.130619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.130619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.247360 (E_RNA) where: Base-Base interactions energy: -426.885 where: short stacking energy: -190.281 Base-Backbone interact. energy: -1.112 local terms energy: -195.250479 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -59.149 Dist. restrs. and SS energy: 10.117 (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: 176 Temperature: 1.050000 Total energy: -593.781783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.781783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.342250 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -195.731 Base-Backbone interact. energy: -1.020 local terms energy: -201.632612 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -552.741363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.741363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.473846 (E_RNA) where: Base-Base interactions energy: -374.365 where: short stacking energy: -154.865 Base-Backbone interact. energy: -1.001 local terms energy: -178.107933 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -499.309793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.309793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.833207 (E_RNA) where: Base-Base interactions energy: -332.658 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.684 local terms energy: -166.491420 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -465.977282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.977282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.039857 (E_RNA) where: Base-Base interactions energy: -303.366 where: short stacking energy: -136.753 Base-Backbone interact. energy: -1.182 local terms energy: -161.491610 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -419.780970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.780970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.329670 (E_RNA) where: Base-Base interactions energy: -269.106 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.756 local terms energy: -150.468098 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -28.632 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: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -391.142252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.142252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.914180 (E_RNA) where: Base-Base interactions energy: -252.240 where: short stacking energy: -127.295 Base-Backbone interact. energy: -0.556 local terms energy: -139.117530 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -330.799948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.799948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.034682 (E_RNA) where: Base-Base interactions energy: -181.310 where: short stacking energy: -92.589 Base-Backbone interact. energy: 0.160 local terms energy: -149.884203 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -666.357738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.357738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.648247 (E_RNA) where: Base-Base interactions energy: -466.112 where: short stacking energy: -201.655 Base-Backbone interact. energy: -0.052 local terms energy: -200.484241 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -54.650 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -634.692003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.692003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.923021 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -192.243 Base-Backbone interact. energy: -1.524 local terms energy: -201.012240 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -623.623253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.623253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.822066 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -193.007 Base-Backbone interact. energy: -0.546 local terms energy: -198.046670 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: 10.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -600.989283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.989283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.684506 (E_RNA) where: Base-Base interactions energy: -418.441 where: short stacking energy: -207.757 Base-Backbone interact. energy: -0.011 local terms energy: -192.232786 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: 9.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -544.362676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.362676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.883444 (E_RNA) where: Base-Base interactions energy: -380.636 where: short stacking energy: -145.144 Base-Backbone interact. energy: -1.754 local terms energy: -162.493123 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -492.518776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.518776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.641421 (E_RNA) where: Base-Base interactions energy: -316.017 where: short stacking energy: -150.131 Base-Backbone interact. energy: -0.127 local terms energy: -176.497242 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -470.035751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.035751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.344981 (E_RNA) where: Base-Base interactions energy: -318.326 where: short stacking energy: -131.315 Base-Backbone interact. energy: 0.276 local terms energy: -152.294685 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -388.608986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.608986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.079503 (E_RNA) where: Base-Base interactions energy: -238.235 where: short stacking energy: -132.965 Base-Backbone interact. energy: -0.276 local terms energy: -150.568019 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -28.871 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: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -411.542758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.542758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.671263 (E_RNA) where: Base-Base interactions energy: -263.941 where: short stacking energy: -122.549 Base-Backbone interact. energy: -0.393 local terms energy: -147.336444 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -28.883 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: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -324.213925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.213925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.293758 (E_RNA) where: Base-Base interactions energy: -203.469 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.513 local terms energy: -120.312395 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -5.450 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: 178 Temperature: 0.900000 Total energy: -649.707536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.707536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.878683 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -192.626 Base-Backbone interact. energy: -0.940 local terms energy: -206.416895 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -649.277980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.277980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.500510 (E_RNA) where: Base-Base interactions energy: -447.356 where: short stacking energy: -203.033 Base-Backbone interact. energy: -0.454 local terms energy: -201.690610 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -57.394 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -610.331221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.331221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.396057 (E_RNA) where: Base-Base interactions energy: -403.401 where: short stacking energy: -196.475 Base-Backbone interact. energy: -0.034 local terms energy: -216.960893 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -61.159 Dist. restrs. and SS energy: 10.065 (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: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -604.569328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.569328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.310944 (E_RNA) where: Base-Base interactions energy: -419.693 where: short stacking energy: -180.224 Base-Backbone interact. energy: -0.037 local terms energy: -194.581572 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -530.278673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.278673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.003731 (E_RNA) where: Base-Base interactions energy: -355.141 where: short stacking energy: -175.104 Base-Backbone interact. energy: -0.493 local terms energy: -175.370222 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -553.262988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.262988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.815269 (E_RNA) where: Base-Base interactions energy: -386.204 where: short stacking energy: -158.161 Base-Backbone interact. energy: -1.005 local terms energy: -166.606205 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -44.561 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: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -479.983680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.983680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.029011 (E_RNA) where: Base-Base interactions energy: -319.796 where: short stacking energy: -139.823 Base-Backbone interact. energy: -0.839 local terms energy: -159.394528 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -367.182741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.182741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.294168 (E_RNA) where: Base-Base interactions energy: -216.707 where: short stacking energy: -109.846 Base-Backbone interact. energy: -0.471 local terms energy: -150.116619 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -19.467 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -388.797422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.797422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.078339 (E_RNA) where: Base-Base interactions energy: -247.812 where: short stacking energy: -105.993 Base-Backbone interact. energy: -0.423 local terms energy: -140.842967 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -27.539 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: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -335.967784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.967784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.070614 (E_RNA) where: Base-Base interactions energy: -218.045 where: short stacking energy: -102.781 Base-Backbone interact. energy: 1.016 local terms energy: -119.042181 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -13.410 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: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -659.481104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.481104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.614144 (E_RNA) where: Base-Base interactions energy: -447.660 where: short stacking energy: -200.371 Base-Backbone interact. energy: -0.786 local terms energy: -211.168247 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -56.514 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: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -659.423045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.423045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.943280 (E_RNA) where: Base-Base interactions energy: -461.522 where: short stacking energy: -204.729 Base-Backbone interact. energy: 0.003 local terms energy: -198.423557 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -621.931159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.931159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.488580 (E_RNA) where: Base-Base interactions energy: -413.000 where: short stacking energy: -203.852 Base-Backbone interact. energy: -0.365 local terms energy: -219.123586 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -64.158 Dist. restrs. and SS energy: 10.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -599.961096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.961096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.198514 (E_RNA) where: Base-Base interactions energy: -408.725 where: short stacking energy: -183.284 Base-Backbone interact. energy: 0.163 local terms energy: -200.637071 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -53.784 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -569.233276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.233276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.376748 (E_RNA) where: Base-Base interactions energy: -373.787 where: short stacking energy: -176.723 Base-Backbone interact. energy: -0.115 local terms energy: -195.474793 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -48.859 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: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -529.822536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.822536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.890584 (E_RNA) where: Base-Base interactions energy: -365.057 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.665 local terms energy: -164.168867 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -492.779302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.779302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.893959 (E_RNA) where: Base-Base interactions energy: -336.278 where: short stacking energy: -149.887 Base-Backbone interact. energy: 0.711 local terms energy: -157.326951 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -33.327 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: 179 Temperature: 1.250000 Total energy: -412.222152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.222152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.720504 (E_RNA) where: Base-Base interactions energy: -259.533 where: short stacking energy: -126.378 Base-Backbone interact. energy: -0.440 local terms energy: -152.747439 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -361.919714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.919714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.919849 (E_RNA) where: Base-Base interactions energy: -225.650 where: short stacking energy: -95.141 Base-Backbone interact. energy: -0.697 local terms energy: -135.572519 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -332.295171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.295171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.545136 (E_RNA) where: Base-Base interactions energy: -188.695 where: short stacking energy: -88.670 Base-Backbone interact. energy: -0.386 local terms energy: -143.464749 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -19.687 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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -646.436757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.436757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.892397 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -207.637 Base-Backbone interact. energy: -0.195 local terms energy: -211.889169 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -63.473 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -671.165184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.165184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.284674 (E_RNA) where: Base-Base interactions energy: -460.409 where: short stacking energy: -211.374 Base-Backbone interact. energy: -0.258 local terms energy: -210.617587 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -58.386 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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -624.786559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.786559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.790488 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -204.670 Base-Backbone interact. energy: -1.173 local terms energy: -213.086820 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: 9.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -591.850892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.850892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.567588 (E_RNA) where: Base-Base interactions energy: -401.953 where: short stacking energy: -196.236 Base-Backbone interact. energy: -0.888 local terms energy: -198.726509 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -56.407 Dist. restrs. and SS energy: 9.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -550.602844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.602844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.761968 (E_RNA) where: Base-Base interactions energy: -362.940 where: short stacking energy: -173.491 Base-Backbone interact. energy: 0.069 local terms energy: -187.891058 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -526.410675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.410675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.428453 (E_RNA) where: Base-Base interactions energy: -371.295 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.496 local terms energy: -154.637521 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -35.563 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: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -475.540261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.540261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791691 (E_RNA) where: Base-Base interactions energy: -338.192 where: short stacking energy: -136.438 Base-Backbone interact. energy: 0.422 local terms energy: -138.021380 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -25.054 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: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -387.729268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.729268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.027123 (E_RNA) where: Base-Base interactions energy: -228.903 where: short stacking energy: -109.512 Base-Backbone interact. energy: -0.374 local terms energy: -159.749753 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -380.225799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.225799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.093539 (E_RNA) where: Base-Base interactions energy: -235.611 where: short stacking energy: -119.757 Base-Backbone interact. energy: 0.277 local terms energy: -145.759232 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -29.451 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: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -346.054249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.054249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.370960 (E_RNA) where: Base-Base interactions energy: -196.067 where: short stacking energy: -91.828 Base-Backbone interact. energy: -0.831 local terms energy: -149.473180 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -668.395867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.395867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.727402 (E_RNA) where: Base-Base interactions energy: -443.532 where: short stacking energy: -196.612 Base-Backbone interact. energy: -0.592 local terms energy: -224.604064 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -56.626 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -649.851689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.851689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.993004 (E_RNA) where: Base-Base interactions energy: -448.403 where: short stacking energy: -201.639 Base-Backbone interact. energy: -0.347 local terms energy: -201.243590 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -56.035 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -623.654406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.654406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.521740 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -221.339 Base-Backbone interact. energy: 1.620 local terms energy: -206.889766 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -67.403 Dist. restrs. and SS energy: 8.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -569.790603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.790603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.183191 (E_RNA) where: Base-Base interactions energy: -373.184 where: short stacking energy: -178.860 Base-Backbone interact. energy: -0.220 local terms energy: -196.778898 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -50.716 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -573.085059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.085059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.134031 (E_RNA) where: Base-Base interactions energy: -387.453 where: short stacking energy: -163.554 Base-Backbone interact. energy: -1.236 local terms energy: -196.444885 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -54.300 Dist. restrs. and SS energy: 12.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -538.180389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.180389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.346230 (E_RNA) where: Base-Base interactions energy: -377.003 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.274 local terms energy: -161.069185 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -496.951389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.951389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.074682 (E_RNA) where: Base-Base interactions energy: -339.071 where: short stacking energy: -137.048 Base-Backbone interact. energy: -1.344 local terms energy: -156.659317 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -413.373313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.373313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.624024 (E_RNA) where: Base-Base interactions energy: -272.587 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.643 local terms energy: -140.393397 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -335.503751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.503751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.716882 (E_RNA) where: Base-Base interactions energy: -208.742 where: short stacking energy: -85.952 Base-Backbone interact. energy: -0.965 local terms energy: -126.008945 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -13.907 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: 181 Temperature: 1.350000 Total energy: -338.793810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.793810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.065072 (E_RNA) where: Base-Base interactions energy: -203.919 where: short stacking energy: -83.593 Base-Backbone interact. energy: -0.404 local terms energy: -134.741974 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -12.689 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -676.773406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.773406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.387806 (E_RNA) where: Base-Base interactions energy: -463.001 where: short stacking energy: -205.881 Base-Backbone interact. energy: 4.174 local terms energy: -218.561065 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -55.781 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -644.358923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.358923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.805148 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -199.941 Base-Backbone interact. energy: -1.073 local terms energy: -207.255414 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -582.923009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.923009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.276329 (E_RNA) where: Base-Base interactions energy: -380.979 where: short stacking energy: -190.503 Base-Backbone interact. energy: 1.633 local terms energy: -203.929839 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -54.423 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -618.883120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.883120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.874616 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -210.093 Base-Backbone interact. energy: -0.173 local terms energy: -213.530755 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -66.469 Dist. restrs. and SS energy: 8.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -561.504285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.504285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.613091 (E_RNA) where: Base-Base interactions energy: -387.770 where: short stacking energy: -172.225 Base-Backbone interact. energy: -1.270 local terms energy: -172.573105 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -40.384 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: 182 Temperature: 1.150000 Total energy: -555.322107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.322107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.361294 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.757 local terms energy: -174.339090 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 10.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -433.258902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.258902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.385341 (E_RNA) where: Base-Base interactions energy: -285.684 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.190 local terms energy: -147.511018 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -454.981487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.981487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.121468 (E_RNA) where: Base-Base interactions energy: -293.601 where: short stacking energy: -124.645 Base-Backbone interact. energy: -2.160 local terms energy: -159.360529 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -343.727012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.727012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.066858 (E_RNA) where: Base-Base interactions energy: -218.523 where: short stacking energy: -103.346 Base-Backbone interact. energy: -0.454 local terms energy: -125.089253 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -323.716287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.716287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.366440 (E_RNA) where: Base-Base interactions energy: -214.551 where: short stacking energy: -97.435 Base-Backbone interact. energy: -1.117 local terms energy: -108.697775 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -666.110533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.110533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.579484 (E_RNA) where: Base-Base interactions energy: -467.540 where: short stacking energy: -217.579 Base-Backbone interact. energy: -0.774 local terms energy: -198.266103 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -608.860796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.860796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.914752 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -181.408 Base-Backbone interact. energy: 0.512 local terms energy: -203.849724 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -54.805 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: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -613.331970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.331970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.472292 (E_RNA) where: Base-Base interactions energy: -413.124 where: short stacking energy: -184.662 Base-Backbone interact. energy: -0.521 local terms energy: -199.827432 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -51.942 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: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -593.511144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.511144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.716677 (E_RNA) where: Base-Base interactions energy: -412.446 where: short stacking energy: -193.004 Base-Backbone interact. energy: -0.418 local terms energy: -189.852060 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -58.147 Dist. restrs. and SS energy: 9.206 (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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -543.436012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.436012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.683075 (E_RNA) where: Base-Base interactions energy: -370.049 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.412 local terms energy: -173.222180 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -573.646873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.646873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.309626 (E_RNA) where: Base-Base interactions energy: -406.615 where: short stacking energy: -180.081 Base-Backbone interact. energy: 0.212 local terms energy: -175.906721 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 8.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -474.374631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.374631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.595067 (E_RNA) where: Base-Base interactions energy: -314.259 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.368 local terms energy: -159.967703 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -34.287 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: 183 Temperature: 1.250000 Total energy: -447.343356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.343356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.412210 (E_RNA) where: Base-Base interactions energy: -314.781 where: short stacking energy: -121.339 Base-Backbone interact. energy: -1.361 local terms energy: -131.270921 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -15.706 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -349.190190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.190190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.269177 (E_RNA) where: Base-Base interactions energy: -214.533 where: short stacking energy: -98.782 Base-Backbone interact. energy: 1.006 local terms energy: -135.742065 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -342.580169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.580169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.234823 (E_RNA) where: Base-Base interactions energy: -208.414 where: short stacking energy: -94.437 Base-Backbone interact. energy: -1.705 local terms energy: -133.116126 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -14.369 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -671.026121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.026121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.691886 (E_RNA) where: Base-Base interactions energy: -463.466 where: short stacking energy: -201.096 Base-Backbone interact. energy: -0.815 local terms energy: -207.410179 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -56.192 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -623.290562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.290562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.525071 (E_RNA) where: Base-Base interactions energy: -414.095 where: short stacking energy: -202.738 Base-Backbone interact. energy: -1.725 local terms energy: -207.705468 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -58.858 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -617.895429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.895429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.553506 (E_RNA) where: Base-Base interactions energy: -423.710 where: short stacking energy: -177.413 Base-Backbone interact. energy: -1.416 local terms energy: -193.427804 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -47.526 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: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -595.057606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.057606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.679529 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -191.538 Base-Backbone interact. energy: -0.214 local terms energy: -195.090302 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -60.500 Dist. restrs. and SS energy: 9.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -594.356668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.356668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.864599 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -185.701 Base-Backbone interact. energy: -1.122 local terms energy: -192.371857 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 10.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -545.902434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.902434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.265356 (E_RNA) where: Base-Base interactions energy: -377.072 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.608 local terms energy: -168.585671 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -39.012 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -489.044797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.044797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.122665 (E_RNA) where: Base-Base interactions energy: -312.084 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.118 local terms energy: -176.920357 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -451.048072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.048072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.319922 (E_RNA) where: Base-Base interactions energy: -322.105 where: short stacking energy: -131.836 Base-Backbone interact. energy: -0.594 local terms energy: -128.621606 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -22.567 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: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -362.017011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.017011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.161338 (E_RNA) where: Base-Base interactions energy: -214.687 where: short stacking energy: -117.021 Base-Backbone interact. energy: -0.512 local terms energy: -146.962133 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -22.911 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: 184 Temperature: 1.350000 Total energy: -353.840028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.840028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.906107 (E_RNA) where: Base-Base interactions energy: -214.481 where: short stacking energy: -103.526 Base-Backbone interact. energy: 0.600 local terms energy: -140.024988 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -681.734913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.734913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.323136 (E_RNA) where: Base-Base interactions energy: -460.026 where: short stacking energy: -204.141 Base-Backbone interact. energy: -0.278 local terms energy: -222.018787 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -62.036 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -633.125663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.125663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.483808 (E_RNA) where: Base-Base interactions energy: -412.838 where: short stacking energy: -194.735 Base-Backbone interact. energy: -1.106 local terms energy: -219.540086 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -614.551541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.551541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.573151 (E_RNA) where: Base-Base interactions energy: -420.706 where: short stacking energy: -184.816 Base-Backbone interact. energy: -0.980 local terms energy: -192.886330 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -51.567 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: 185 Temperature: 1.050000 Total energy: -594.133845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.133845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.124480 (E_RNA) where: Base-Base interactions energy: -395.571 where: short stacking energy: -184.602 Base-Backbone interact. energy: -0.148 local terms energy: -208.405282 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -53.959 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -574.813875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.813875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.897301 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -178.141 Base-Backbone interact. energy: 4.231 local terms energy: -180.882364 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 10.083 (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: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -515.192955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.192955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.493847 (E_RNA) where: Base-Base interactions energy: -340.465 where: short stacking energy: -139.978 Base-Backbone interact. energy: 0.451 local terms energy: -175.480291 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -466.292663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.292663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.455833 (E_RNA) where: Base-Base interactions energy: -299.920 where: short stacking energy: -136.617 Base-Backbone interact. energy: -0.826 local terms energy: -165.709371 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -33.191 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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -479.079636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.079636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.284741 (E_RNA) where: Base-Base interactions energy: -333.109 where: short stacking energy: -124.482 Base-Backbone interact. energy: -0.733 local terms energy: -145.442996 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -35.853 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: 185 Temperature: 1.300000 Total energy: -354.046600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.046600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.152162 (E_RNA) where: Base-Base interactions energy: -227.332 where: short stacking energy: -108.567 Base-Backbone interact. energy: 0.663 local terms energy: -127.483847 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -335.167933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.167933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.335820 (E_RNA) where: Base-Base interactions energy: -203.613 where: short stacking energy: -85.555 Base-Backbone interact. energy: -0.902 local terms energy: -130.820986 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -679.201626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.201626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.351814 (E_RNA) where: Base-Base interactions energy: -455.599 where: short stacking energy: -212.929 Base-Backbone interact. energy: -0.415 local terms energy: -223.337618 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -57.439 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: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -614.796966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.796966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.329558 (E_RNA) where: Base-Base interactions energy: -410.964 where: short stacking energy: -194.862 Base-Backbone interact. energy: -0.140 local terms energy: -204.225831 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -55.176 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: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -629.919582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.919582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.736337 (E_RNA) where: Base-Base interactions energy: -419.276 where: short stacking energy: -203.586 Base-Backbone interact. energy: 0.176 local terms energy: -221.636179 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: 10.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -617.028736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.028736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.298516 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -183.747 Base-Backbone interact. energy: -0.904 local terms energy: -201.233034 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -595.705689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.705689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.454590 (E_RNA) where: Base-Base interactions energy: -415.188 where: short stacking energy: -174.833 Base-Backbone interact. energy: -0.913 local terms energy: -188.353318 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 8.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -512.596498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.596498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.044707 (E_RNA) where: Base-Base interactions energy: -361.055 where: short stacking energy: -158.425 Base-Backbone interact. energy: 1.626 local terms energy: -153.615747 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -494.255477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.255477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.372720 (E_RNA) where: Base-Base interactions energy: -317.441 where: short stacking energy: -128.125 Base-Backbone interact. energy: -0.310 local terms energy: -176.621669 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -30.413 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: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -451.513874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.513874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.847572 (E_RNA) where: Base-Base interactions energy: -287.735 where: short stacking energy: -145.409 Base-Backbone interact. energy: -0.095 local terms energy: -164.017268 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -38.720 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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -337.071987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.071987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.146621 (E_RNA) where: Base-Base interactions energy: -206.264 where: short stacking energy: -87.685 Base-Backbone interact. energy: 1.628 local terms energy: -132.510779 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -349.909457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.909457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.099283 (E_RNA) where: Base-Base interactions energy: -212.822 where: short stacking energy: -95.367 Base-Backbone interact. energy: -0.050 local terms energy: -137.227039 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -677.221424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.221424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.222381 (E_RNA) where: Base-Base interactions energy: -464.304 where: short stacking energy: -203.954 Base-Backbone interact. energy: 0.389 local terms energy: -213.306826 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -56.501 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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -614.856312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.856312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.476789 (E_RNA) where: Base-Base interactions energy: -396.605 where: short stacking energy: -193.803 Base-Backbone interact. energy: -0.198 local terms energy: -227.673094 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -63.878 Dist. restrs. and SS energy: 9.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -596.621488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029215 (E_RNA) where: Base-Base interactions energy: -398.061 where: short stacking energy: -185.492 Base-Backbone interact. energy: 0.532 local terms energy: -199.499773 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -607.190474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.190474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.108787 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -187.556 Base-Backbone interact. energy: -0.435 local terms energy: -199.255367 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 9.918 (S_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: -588.409205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.409205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.662459 (E_RNA) where: Base-Base interactions energy: -415.472 where: short stacking energy: -169.978 Base-Backbone interact. energy: -1.200 local terms energy: -171.990005 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -517.792989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.792989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.276092 (E_RNA) where: Base-Base interactions energy: -348.530 where: short stacking energy: -144.922 Base-Backbone interact. energy: -1.631 local terms energy: -168.115207 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -470.821773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.821773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.925633 (E_RNA) where: Base-Base interactions energy: -311.943 where: short stacking energy: -128.736 Base-Backbone interact. energy: -1.026 local terms energy: -157.957003 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -434.240919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.240919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.780162 (E_RNA) where: Base-Base interactions energy: -274.545 where: short stacking energy: -138.094 Base-Backbone interact. energy: -0.202 local terms energy: -160.033656 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -323.939856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.939856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.969186 (E_RNA) where: Base-Base interactions energy: -206.793 where: short stacking energy: -106.271 Base-Backbone interact. energy: 0.972 local terms energy: -118.148000 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -341.100826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.100826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.244431 (E_RNA) where: Base-Base interactions energy: -216.602 where: short stacking energy: -107.235 Base-Backbone interact. energy: -0.447 local terms energy: -124.196025 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -17.766 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: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -667.835263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.835263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.202228 (E_RNA) where: Base-Base interactions energy: -451.843 where: short stacking energy: -203.530 Base-Backbone interact. energy: -0.855 local terms energy: -215.504468 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -58.630 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -627.243127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.243127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.708734 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -202.952 Base-Backbone interact. energy: -0.021 local terms energy: -219.598918 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -598.099020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.099020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.112183 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -180.552 Base-Backbone interact. energy: -0.254 local terms energy: -194.135748 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -53.511 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: 188 Temperature: 1.050000 Total energy: -604.386324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.386324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.118068 (E_RNA) where: Base-Base interactions energy: -416.207 where: short stacking energy: -181.326 Base-Backbone interact. energy: -1.165 local terms energy: -195.746016 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -583.482951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.482951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.497628 (E_RNA) where: Base-Base interactions energy: -404.925 where: short stacking energy: -160.477 Base-Backbone interact. energy: 1.629 local terms energy: -180.200927 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -48.561 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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -515.722194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.722194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.943651 (E_RNA) where: Base-Base interactions energy: -342.205 where: short stacking energy: -140.716 Base-Backbone interact. energy: -3.003 local terms energy: -170.736194 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -461.670595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.670595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.139210 (E_RNA) where: Base-Base interactions energy: -315.508 where: short stacking energy: -131.751 Base-Backbone interact. energy: -0.555 local terms energy: -146.076350 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -22.499 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: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -458.901783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.901783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.114958 (E_RNA) where: Base-Base interactions energy: -283.050 where: short stacking energy: -128.870 Base-Backbone interact. energy: -0.544 local terms energy: -175.520970 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -354.575807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.575807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.923052 (E_RNA) where: Base-Base interactions energy: -220.312 where: short stacking energy: -89.205 Base-Backbone interact. energy: 2.063 local terms energy: -136.674134 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -312.644085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.644085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.788459 (E_RNA) where: Base-Base interactions energy: -186.699 where: short stacking energy: -93.243 Base-Backbone interact. energy: -0.434 local terms energy: -125.655592 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -11.889 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: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -663.777087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.777087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.861852 (E_RNA) where: Base-Base interactions energy: -447.250 where: short stacking energy: -190.739 Base-Backbone interact. energy: -0.850 local terms energy: -215.761671 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -54.109 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: 189 Temperature: 0.950000 Total energy: -631.184121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.184121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.238193 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -202.972 Base-Backbone interact. energy: -0.963 local terms energy: -211.950154 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -62.469 Dist. restrs. and SS energy: 9.054 (S_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: 189 Temperature: 1.000000 Total energy: -581.064583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.064583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.968880 (E_RNA) where: Base-Base interactions energy: -380.567 where: short stacking energy: -193.459 Base-Backbone interact. energy: 0.877 local terms energy: -202.278731 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -600.913584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.913584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.210506 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.378 local terms energy: -188.292824 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -598.511433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.487639 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -180.575 Base-Backbone interact. energy: -0.805 local terms energy: -186.039774 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 8.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -522.942871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.942871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.012143 (E_RNA) where: Base-Base interactions energy: -346.183 where: short stacking energy: -133.908 Base-Backbone interact. energy: -1.184 local terms energy: -175.645330 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -24.085 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: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -465.989703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.989703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.206827 (E_RNA) where: Base-Base interactions energy: -307.604 where: short stacking energy: -124.683 Base-Backbone interact. energy: 0.688 local terms energy: -159.290611 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -29.927 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: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -439.083106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.083106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.844941 (E_RNA) where: Base-Base interactions energy: -284.581 where: short stacking energy: -135.303 Base-Backbone interact. energy: -0.733 local terms energy: -154.530214 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -35.312 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: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -381.052653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.052653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.236510 (E_RNA) where: Base-Base interactions energy: -221.705 where: short stacking energy: -109.990 Base-Backbone interact. energy: 0.110 local terms energy: -159.641362 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -316.984625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.984625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.028241 (E_RNA) where: Base-Base interactions energy: -183.049 where: short stacking energy: -88.235 Base-Backbone interact. energy: -0.009 local terms energy: -133.969500 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -676.754971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.754971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.956788 (E_RNA) where: Base-Base interactions energy: -460.343 where: short stacking energy: -204.948 Base-Backbone interact. energy: 0.339 local terms energy: -216.952889 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -60.115 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -647.062328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.062328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.425139 (E_RNA) where: Base-Base interactions energy: -439.306 where: short stacking energy: -212.063 Base-Backbone interact. energy: -0.219 local terms energy: -216.900711 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -61.244 Dist. restrs. and SS energy: 9.363 (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: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -611.501859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.501859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.847019 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -179.284 Base-Backbone interact. energy: -0.912 local terms energy: -194.880879 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -43.175 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: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -569.304621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.304621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.442798 (E_RNA) where: Base-Base interactions energy: -376.530 where: short stacking energy: -186.089 Base-Backbone interact. energy: -1.149 local terms energy: -191.763521 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -53.273 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: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -564.114253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.114253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.342628 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -183.047 Base-Backbone interact. energy: -1.065 local terms energy: -173.867836 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 9.228 (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: 190 Temperature: 1.150000 Total energy: -530.933872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.933872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.339967 (E_RNA) where: Base-Base interactions energy: -367.908 where: short stacking energy: -141.995 Base-Backbone interact. energy: 0.148 local terms energy: -163.580336 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -448.182823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.182823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.363222 (E_RNA) where: Base-Base interactions energy: -275.710 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.209 local terms energy: -172.443552 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -37.700 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: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -437.088354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.088354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.260258 (E_RNA) where: Base-Base interactions energy: -281.944 where: short stacking energy: -128.247 Base-Backbone interact. energy: -0.295 local terms energy: -155.021190 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -27.267 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: 190 Temperature: 1.300000 Total energy: -374.817186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.817186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.938239 (E_RNA) where: Base-Base interactions energy: -252.164 where: short stacking energy: -122.907 Base-Backbone interact. energy: -0.250 local terms energy: -122.524798 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -28.274 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: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -324.908225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.908225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.073769 (E_RNA) where: Base-Base interactions energy: -207.001 where: short stacking energy: -95.125 Base-Backbone interact. energy: -0.140 local terms energy: -117.933188 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -5.563 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: 191 Temperature: 0.900000 Total energy: -667.928474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.928474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.871757 (E_RNA) where: Base-Base interactions energy: -462.456 where: short stacking energy: -209.129 Base-Backbone interact. energy: 0.063 local terms energy: -206.478951 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -56.177 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: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -636.072520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.072520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.286617 (E_RNA) where: Base-Base interactions energy: -432.728 where: short stacking energy: -199.199 Base-Backbone interact. energy: -0.360 local terms energy: -213.198417 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -62.714 Dist. restrs. and SS energy: 10.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -613.815575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.815575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.348039 (E_RNA) where: Base-Base interactions energy: -420.117 where: short stacking energy: -181.122 Base-Backbone interact. energy: -0.338 local terms energy: -193.893704 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -577.307430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.307430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.415641 (E_RNA) where: Base-Base interactions energy: -381.000 where: short stacking energy: -184.024 Base-Backbone interact. energy: 0.023 local terms energy: -196.437980 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -50.689 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: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -568.134854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.134854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.727731 (E_RNA) where: Base-Base interactions energy: -391.828 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.830 local terms energy: -184.070203 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -563.810324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.810324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.831656 (E_RNA) where: Base-Base interactions energy: -390.763 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.541 local terms energy: -172.527597 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -35.206 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: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -482.458391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.458391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.939820 (E_RNA) where: Base-Base interactions energy: -314.146 where: short stacking energy: -148.336 Base-Backbone interact. energy: -0.262 local terms energy: -168.532537 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -445.096185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.096185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.161268 (E_RNA) where: Base-Base interactions energy: -301.214 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.056 local terms energy: -143.890460 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -33.462 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: 191 Temperature: 1.300000 Total energy: -374.341824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.341824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.741908 (E_RNA) where: Base-Base interactions energy: -236.452 where: short stacking energy: -119.438 Base-Backbone interact. energy: -1.672 local terms energy: -136.617944 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -355.903719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.903719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.987411 (E_RNA) where: Base-Base interactions energy: -224.816 where: short stacking energy: -103.783 Base-Backbone interact. energy: 0.699 local terms energy: -131.870733 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -15.187 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: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -683.750491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.750491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.649555 (E_RNA) where: Base-Base interactions energy: -471.008 where: short stacking energy: -216.163 Base-Backbone interact. energy: 0.810 local terms energy: -214.451998 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -629.229090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.229090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.522506 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -209.310 Base-Backbone interact. energy: -0.655 local terms energy: -221.184835 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -67.656 Dist. restrs. and SS energy: 10.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -641.976127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.976127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.258723 (E_RNA) where: Base-Base interactions energy: -443.013 where: short stacking energy: -186.400 Base-Backbone interact. energy: -0.625 local terms energy: -198.620788 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -584.560842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.560842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.721063 (E_RNA) where: Base-Base interactions energy: -391.115 where: short stacking energy: -190.227 Base-Backbone interact. energy: -0.270 local terms energy: -193.335798 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -55.504 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: 192 Temperature: 1.100000 Total energy: -559.799548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.799548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.663335 (E_RNA) where: Base-Base interactions energy: -385.272 where: short stacking energy: -162.505 Base-Backbone interact. energy: 1.111 local terms energy: -184.501951 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -551.882741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.882741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.096200 (E_RNA) where: Base-Base interactions energy: -374.762 where: short stacking energy: -164.095 Base-Backbone interact. energy: 0.875 local terms energy: -178.208741 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -32.983 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: 192 Temperature: 1.200000 Total energy: -467.672202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.672202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.033322 (E_RNA) where: Base-Base interactions energy: -300.602 where: short stacking energy: -138.171 Base-Backbone interact. energy: -1.197 local terms energy: -166.234673 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -461.448579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.448579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.270848 (E_RNA) where: Base-Base interactions energy: -279.956 where: short stacking energy: -136.449 Base-Backbone interact. energy: 0.221 local terms energy: -182.535948 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -419.502941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.502941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.897937 (E_RNA) where: Base-Base interactions energy: -260.857 where: short stacking energy: -124.342 Base-Backbone interact. energy: -0.201 local terms energy: -158.840770 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -322.024663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.024663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.145819 (E_RNA) where: Base-Base interactions energy: -201.813 where: short stacking energy: -96.512 Base-Backbone interact. energy: 0.413 local terms energy: -120.746249 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -7.133 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: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -658.968554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.968554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.459211 (E_RNA) where: Base-Base interactions energy: -455.901 where: short stacking energy: -203.407 Base-Backbone interact. energy: 0.266 local terms energy: -203.824687 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -638.533539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.533539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.618811 (E_RNA) where: Base-Base interactions energy: -450.136 where: short stacking energy: -191.723 Base-Backbone interact. energy: -0.199 local terms energy: -188.283743 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -49.347 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: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -616.410813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.410813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.336717 (E_RNA) where: Base-Base interactions energy: -416.998 where: short stacking energy: -209.155 Base-Backbone interact. energy: -0.249 local terms energy: -209.090026 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -576.265840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.265840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.908477 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -179.649 Base-Backbone interact. energy: -0.624 local terms energy: -169.387390 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -554.513740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.513740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.094290 (E_RNA) where: Base-Base interactions energy: -363.115 where: short stacking energy: -177.357 Base-Backbone interact. energy: 0.518 local terms energy: -192.498071 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.802 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: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -564.511792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.511792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.230063 (E_RNA) where: Base-Base interactions energy: -390.027 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.936 local terms energy: -174.267660 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -487.756299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.756299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.144975 (E_RNA) where: Base-Base interactions energy: -312.844 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.512 local terms energy: -174.789720 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -452.918156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.918156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.178331 (E_RNA) where: Base-Base interactions energy: -288.475 where: short stacking energy: -127.560 Base-Backbone interact. energy: -0.332 local terms energy: -164.371993 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -31.751 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: 193 Temperature: 1.300000 Total energy: -399.518137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.518137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.697652 (E_RNA) where: Base-Base interactions energy: -235.985 where: short stacking energy: -105.947 Base-Backbone interact. energy: -0.244 local terms energy: -163.468558 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -334.226860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.226860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.383819 (E_RNA) where: Base-Base interactions energy: -216.633 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.315 local terms energy: -117.434944 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -626.096891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.096891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.719316 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -191.728 Base-Backbone interact. energy: -0.441 local terms energy: -200.808904 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -652.131301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.131301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.172960 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -198.572 Base-Backbone interact. energy: -0.308 local terms energy: -211.030170 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -56.028 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: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -605.613024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.613024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.338486 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -165.416 Base-Backbone interact. energy: 1.829 local terms energy: -184.558443 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 9.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -584.299088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.299088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.122976 (E_RNA) where: Base-Base interactions energy: -399.978 where: short stacking energy: -192.938 Base-Backbone interact. energy: -0.433 local terms energy: -192.711571 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -59.745 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -577.855884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.855884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.954534 (E_RNA) where: Base-Base interactions energy: -399.530 where: short stacking energy: -163.834 Base-Backbone interact. energy: 0.790 local terms energy: -179.214706 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -36.302 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: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -539.161801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.161801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.950989 (E_RNA) where: Base-Base interactions energy: -347.948 where: short stacking energy: -180.976 Base-Backbone interact. energy: -0.162 local terms energy: -191.841687 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -460.070143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.070143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.457596 (E_RNA) where: Base-Base interactions energy: -297.052 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.737 local terms energy: -162.668906 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -441.072201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.072201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.313931 (E_RNA) where: Base-Base interactions energy: -295.554 where: short stacking energy: -131.792 Base-Backbone interact. energy: -0.683 local terms energy: -145.076922 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -354.513167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.513167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.571320 (E_RNA) where: Base-Base interactions energy: -221.176 where: short stacking energy: -101.568 Base-Backbone interact. energy: -1.056 local terms energy: -132.339399 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -341.518307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.518307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.736346 (E_RNA) where: Base-Base interactions energy: -210.860 where: short stacking energy: -102.940 Base-Backbone interact. energy: -0.534 local terms energy: -130.342551 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -25.056 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: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -654.511776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.511776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.821934 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -212.151 Base-Backbone interact. energy: -0.437 local terms energy: -215.919569 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -651.087609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.087609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.377516 (E_RNA) where: Base-Base interactions energy: -450.483 where: short stacking energy: -196.090 Base-Backbone interact. energy: -1.867 local terms energy: -199.028168 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -56.580 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: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -600.806333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.806333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.077963 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -184.109 Base-Backbone interact. energy: -1.714 local terms energy: -184.062453 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 10.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -568.755848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.755848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.415121 (E_RNA) where: Base-Base interactions energy: -363.209 where: short stacking energy: -173.498 Base-Backbone interact. energy: -0.573 local terms energy: -215.633048 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -53.247 Dist. restrs. and SS energy: 10.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -557.030235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.285625 (E_RNA) where: Base-Base interactions energy: -383.434 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.062 local terms energy: -173.789940 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -525.291675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.291675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.423958 (E_RNA) where: Base-Base interactions energy: -346.872 where: short stacking energy: -164.005 Base-Backbone interact. energy: 1.364 local terms energy: -179.916141 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -46.378 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: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -449.620515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.620515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.622503 (E_RNA) where: Base-Base interactions energy: -279.080 where: short stacking energy: -129.593 Base-Backbone interact. energy: -0.908 local terms energy: -169.634157 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -31.758 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: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -436.396774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.396774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.575056 (E_RNA) where: Base-Base interactions energy: -274.661 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.244 local terms energy: -161.670773 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -345.122041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.122041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.158618 (E_RNA) where: Base-Base interactions energy: -222.250 where: short stacking energy: -113.658 Base-Backbone interact. energy: -0.841 local terms energy: -122.067777 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -350.600707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.600707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.916527 (E_RNA) where: Base-Base interactions energy: -213.409 where: short stacking energy: -90.781 Base-Backbone interact. energy: -0.727 local terms energy: -136.780024 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -17.667 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: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -666.312310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.312310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.132560 (E_RNA) where: Base-Base interactions energy: -462.767 where: short stacking energy: -212.174 Base-Backbone interact. energy: -0.477 local terms energy: -203.888498 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -56.174 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -635.407346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.407346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.449156 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -184.445 Base-Backbone interact. energy: -1.268 local terms energy: -213.182831 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -55.903 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: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -603.512252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.512252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.586759 (E_RNA) where: Base-Base interactions energy: -427.947 where: short stacking energy: -194.202 Base-Backbone interact. energy: -1.640 local terms energy: -182.999972 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 9.075 (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: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -576.677067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.677067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.704992 (E_RNA) where: Base-Base interactions energy: -391.737 where: short stacking energy: -201.401 Base-Backbone interact. energy: -0.249 local terms energy: -195.719169 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -63.208 Dist. restrs. and SS energy: 11.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -561.300651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.300651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504571 (E_RNA) where: Base-Base interactions energy: -401.213 where: short stacking energy: -170.937 Base-Backbone interact. energy: 1.820 local terms energy: -162.111654 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -539.682710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.682710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.829004 (E_RNA) where: Base-Base interactions energy: -355.378 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.321 local terms energy: -184.129885 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -470.608915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.608915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.851798 (E_RNA) where: Base-Base interactions energy: -319.797 where: short stacking energy: -135.890 Base-Backbone interact. energy: -0.485 local terms energy: -150.569746 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -449.054231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.054231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.574459 (E_RNA) where: Base-Base interactions energy: -280.400 where: short stacking energy: -131.441 Base-Backbone interact. energy: -0.555 local terms energy: -168.619270 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -354.987707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.987707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.244493 (E_RNA) where: Base-Base interactions energy: -212.531 where: short stacking energy: -101.540 Base-Backbone interact. energy: -0.425 local terms energy: -142.288059 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -329.396247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.396247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.802306 (E_RNA) where: Base-Base interactions energy: -190.689 where: short stacking energy: -90.010 Base-Backbone interact. energy: 0.142 local terms energy: -139.255448 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -667.743192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.743192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.262495 (E_RNA) where: Base-Base interactions energy: -455.024 where: short stacking energy: -202.818 Base-Backbone interact. energy: 0.947 local terms energy: -214.186014 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -60.973 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: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -642.290720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.290720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.918886 (E_RNA) where: Base-Base interactions energy: -449.485 where: short stacking energy: -199.449 Base-Backbone interact. energy: 0.691 local terms energy: -203.125311 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -58.544 Dist. restrs. and SS energy: 9.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -638.108654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.108654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.555524 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -178.554 Base-Backbone interact. energy: -0.167 local terms energy: -203.043043 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -44.934 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: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -606.691333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.691333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.884971 (E_RNA) where: Base-Base interactions energy: -443.118 where: short stacking energy: -171.606 Base-Backbone interact. energy: 3.194 local terms energy: -166.960721 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -37.326 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: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -544.500319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.500319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.703805 (E_RNA) where: Base-Base interactions energy: -364.283 where: short stacking energy: -181.293 Base-Backbone interact. energy: -1.053 local terms energy: -188.368390 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 9.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -477.949831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.949831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.204314 (E_RNA) where: Base-Base interactions energy: -313.447 where: short stacking energy: -135.785 Base-Backbone interact. energy: 0.667 local terms energy: -165.424837 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -502.285578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.285578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.484815 (E_RNA) where: Base-Base interactions energy: -318.864 where: short stacking energy: -161.808 Base-Backbone interact. energy: 0.742 local terms energy: -184.363150 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -437.260235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.260235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.516395 (E_RNA) where: Base-Base interactions energy: -288.328 where: short stacking energy: -133.407 Base-Backbone interact. energy: 0.357 local terms energy: -149.545014 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -365.881230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.881230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.922086 (E_RNA) where: Base-Base interactions energy: -205.323 where: short stacking energy: -101.358 Base-Backbone interact. energy: -0.344 local terms energy: -160.256042 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -327.904089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.904089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.751774 (E_RNA) where: Base-Base interactions energy: -194.117 where: short stacking energy: -90.811 Base-Backbone interact. energy: 0.141 local terms energy: -134.775881 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -12.401 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: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -672.000057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.000057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.144611 (E_RNA) where: Base-Base interactions energy: -448.110 where: short stacking energy: -207.355 Base-Backbone interact. energy: -0.955 local terms energy: -223.080253 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -59.421 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: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -626.468448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.468448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.884010 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -189.430 Base-Backbone interact. energy: 0.750 local terms energy: -194.883203 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 9.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -646.096567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.096567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.263625 (E_RNA) where: Base-Base interactions energy: -446.424 where: short stacking energy: -184.065 Base-Backbone interact. energy: -1.190 local terms energy: -198.649931 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -590.560030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.560030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.659582 (E_RNA) where: Base-Base interactions energy: -410.863 where: short stacking energy: -177.479 Base-Backbone interact. energy: -0.223 local terms energy: -179.573663 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -42.733 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: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -529.996367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.996367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.724269 (E_RNA) where: Base-Base interactions energy: -356.975 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.320 local terms energy: -181.429249 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 8.728 (S_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: 198 Temperature: 1.150000 Total energy: -501.855348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.855348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.408899 (E_RNA) where: Base-Base interactions energy: -330.968 where: short stacking energy: -146.791 Base-Backbone interact. energy: -0.618 local terms energy: -170.823558 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -485.499429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.499429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.894363 (E_RNA) where: Base-Base interactions energy: -314.990 where: short stacking energy: -141.886 Base-Backbone interact. energy: 2.025 local terms energy: -172.929389 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -41.627 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: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -439.954547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.954547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.122923 (E_RNA) where: Base-Base interactions energy: -299.312 where: short stacking energy: -126.868 Base-Backbone interact. energy: 0.585 local terms energy: -141.395391 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -364.116334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.116334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.319691 (E_RNA) where: Base-Base interactions energy: -228.329 where: short stacking energy: -100.695 Base-Backbone interact. energy: -1.054 local terms energy: -134.936518 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -26.985 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: 198 Temperature: 1.350000 Total energy: -392.617882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.617882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.815229 (E_RNA) where: Base-Base interactions energy: -251.014 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.293 local terms energy: -141.508504 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -671.926080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.926080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.000445 (E_RNA) where: Base-Base interactions energy: -459.282 where: short stacking energy: -209.312 Base-Backbone interact. energy: -0.176 local terms energy: -212.542292 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -58.992 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: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -662.606573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.606573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.697839 (E_RNA) where: Base-Base interactions energy: -460.043 where: short stacking energy: -188.354 Base-Backbone interact. energy: 0.185 local terms energy: -202.839688 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -52.067 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: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -603.751726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.751726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.912401 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -173.089 Base-Backbone interact. energy: 1.061 local terms energy: -196.546635 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 9.161 (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: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -597.934231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.231405 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -158.478 Base-Backbone interact. energy: 0.572 local terms energy: -181.234379 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -38.981 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: 199 Temperature: 1.100000 Total energy: -556.088243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.088243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.371033 (E_RNA) where: Base-Base interactions energy: -365.229 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.375 local terms energy: -198.767481 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 8.283 (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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -496.478205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.478205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.635778 (E_RNA) where: Base-Base interactions energy: -322.407 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.413 local terms energy: -173.815965 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -438.374935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.374935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.469149 (E_RNA) where: Base-Base interactions energy: -274.964 where: short stacking energy: -125.688 Base-Backbone interact. energy: -0.188 local terms energy: -163.317842 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -31.264 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: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -408.852172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.852172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.013490 (E_RNA) where: Base-Base interactions energy: -262.739 where: short stacking energy: -121.340 Base-Backbone interact. energy: -0.747 local terms energy: -145.528380 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -28.097 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: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -358.707840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.707840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.778017 (E_RNA) where: Base-Base interactions energy: -217.241 where: short stacking energy: -100.078 Base-Backbone interact. energy: -0.393 local terms energy: -141.144308 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -355.006853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.006853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.217132 (E_RNA) where: Base-Base interactions energy: -211.836 where: short stacking energy: -102.364 Base-Backbone interact. energy: 0.190 local terms energy: -143.571121 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -671.138629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.138629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.235659 (E_RNA) where: Base-Base interactions energy: -471.587 where: short stacking energy: -206.859 Base-Backbone interact. energy: -0.576 local terms energy: -199.072590 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -56.935 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -665.029566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.029566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.144184 (E_RNA) where: Base-Base interactions energy: -458.019 where: short stacking energy: -200.851 Base-Backbone interact. energy: -0.149 local terms energy: -206.975627 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -54.652 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: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -622.817949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.817949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.942820 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -179.009 Base-Backbone interact. energy: -0.681 local terms energy: -189.232750 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -44.714 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: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -620.816336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.816336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.505290 (E_RNA) where: Base-Base interactions energy: -433.530 where: short stacking energy: -194.302 Base-Backbone interact. energy: 0.147 local terms energy: -196.121992 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 8.689 (S_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: 200 Temperature: 1.100000 Total energy: -555.032053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.032053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.499810 (E_RNA) where: Base-Base interactions energy: -380.615 where: short stacking energy: -184.034 Base-Backbone interact. energy: -0.286 local terms energy: -183.598514 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 9.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -497.909140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.909140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.245116 (E_RNA) where: Base-Base interactions energy: -335.255 where: short stacking energy: -154.507 Base-Backbone interact. energy: -0.685 local terms energy: -162.305717 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -437.737885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.737885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.985172 (E_RNA) where: Base-Base interactions energy: -285.930 where: short stacking energy: -129.008 Base-Backbone interact. energy: -0.787 local terms energy: -151.267961 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -385.664904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.664904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.191110 (E_RNA) where: Base-Base interactions energy: -241.488 where: short stacking energy: -117.130 Base-Backbone interact. energy: -0.039 local terms energy: -144.664490 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -361.279884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.279884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.425309 (E_RNA) where: Base-Base interactions energy: -238.451 where: short stacking energy: -107.846 Base-Backbone interact. energy: 2.437 local terms energy: -125.411663 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -347.644163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.644163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.862890 (E_RNA) where: Base-Base interactions energy: -215.794 where: short stacking energy: -91.932 Base-Backbone interact. energy: 0.092 local terms energy: -132.160677 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -14.562 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: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -683.196739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.196739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.231896 (E_RNA) where: Base-Base interactions energy: -472.127 where: short stacking energy: -210.867 Base-Backbone interact. energy: -0.386 local terms energy: -210.718678 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -59.826 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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -681.813452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.813452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.218708 (E_RNA) where: Base-Base interactions energy: -472.638 where: short stacking energy: -207.779 Base-Backbone interact. energy: -0.752 local terms energy: -208.829444 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -55.767 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -607.183835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.183835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.313881 (E_RNA) where: Base-Base interactions energy: -417.642 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.534 local terms energy: -189.137216 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -40.982 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: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -618.319794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.319794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.412170 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -196.328 Base-Backbone interact. energy: 5.178 local terms energy: -191.874883 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 10.092 (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: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -534.901142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.901142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.418541 (E_RNA) where: Base-Base interactions energy: -358.150 where: short stacking energy: -177.597 Base-Backbone interact. energy: -0.295 local terms energy: -185.974040 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: 9.517 (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: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -459.431735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.431735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.432439 (E_RNA) where: Base-Base interactions energy: -299.129 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.396 local terms energy: -160.906789 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -480.226778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.226778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.877038 (E_RNA) where: Base-Base interactions energy: -321.801 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.211 local terms energy: -158.864820 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -371.937860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.937860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.072889 (E_RNA) where: Base-Base interactions energy: -228.549 where: short stacking energy: -103.860 Base-Backbone interact. energy: -0.621 local terms energy: -142.902871 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -24.379 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: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -395.482401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.482401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.807189 (E_RNA) where: Base-Base interactions energy: -252.472 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.792 local terms energy: -142.542658 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -28.753 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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -356.274221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.274221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.423464 (E_RNA) where: Base-Base interactions energy: -220.286 where: short stacking energy: -85.429 Base-Backbone interact. energy: 0.440 local terms energy: -136.577582 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -13.064 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: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -673.954609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.954609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.305503 (E_RNA) where: Base-Base interactions energy: -458.916 where: short stacking energy: -206.808 Base-Backbone interact. energy: 0.159 local terms energy: -215.548685 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -58.695 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -674.112959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.112959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.301465 (E_RNA) where: Base-Base interactions energy: -470.120 where: short stacking energy: -197.392 Base-Backbone interact. energy: -1.760 local terms energy: -202.421774 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -58.640 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -628.479818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.479818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.122550 (E_RNA) where: Base-Base interactions energy: -437.857 where: short stacking energy: -207.690 Base-Backbone interact. energy: -1.213 local terms energy: -200.051774 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -60.152 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -600.881901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.881901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.995402 (E_RNA) where: Base-Base interactions energy: -420.809 where: short stacking energy: -170.695 Base-Backbone interact. energy: -1.800 local terms energy: -178.387030 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -547.977828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.977828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.363059 (E_RNA) where: Base-Base interactions energy: -369.346 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.059 local terms energy: -187.958388 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: 9.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -449.981147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.981147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.116101 (E_RNA) where: Base-Base interactions energy: -291.448 where: short stacking energy: -141.168 Base-Backbone interact. energy: -0.711 local terms energy: -157.957774 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -36.549 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: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -429.334637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.334637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.585815 (E_RNA) where: Base-Base interactions energy: -278.779 where: short stacking energy: -136.650 Base-Backbone interact. energy: -0.874 local terms energy: -149.932915 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -24.269 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: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -384.075071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.075071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.996897 (E_RNA) where: Base-Base interactions energy: -235.893 where: short stacking energy: -113.791 Base-Backbone interact. energy: -0.905 local terms energy: -148.198515 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -406.966621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.966621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.293531 (E_RNA) where: Base-Base interactions energy: -255.215 where: short stacking energy: -112.094 Base-Backbone interact. energy: -0.170 local terms energy: -151.907983 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -26.791 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: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -358.051919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.051919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.505805 (E_RNA) where: Base-Base interactions energy: -226.754 where: short stacking energy: -105.747 Base-Backbone interact. energy: 0.008 local terms energy: -131.760207 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -24.610 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: 203 Temperature: 0.900000 Total energy: -676.952512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.952512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.605310 (E_RNA) where: Base-Base interactions energy: -470.746 where: short stacking energy: -210.406 Base-Backbone interact. energy: -0.145 local terms energy: -206.713975 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -54.652 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: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -645.561502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.561502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.486301 (E_RNA) where: Base-Base interactions energy: -461.568 where: short stacking energy: -203.358 Base-Backbone interact. energy: -0.908 local terms energy: -194.009639 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: 10.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -640.461493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.461493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.597655 (E_RNA) where: Base-Base interactions energy: -445.758 where: short stacking energy: -183.199 Base-Backbone interact. energy: -1.285 local terms energy: -193.555190 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -606.038123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.038123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.671458 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -179.533 Base-Backbone interact. energy: -0.235 local terms energy: -183.901589 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -42.138 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: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -545.440505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.440505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.188920 (E_RNA) where: Base-Base interactions energy: -365.622 where: short stacking energy: -177.627 Base-Backbone interact. energy: -0.452 local terms energy: -188.114732 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 8.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -462.089590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.089590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.617893 (E_RNA) where: Base-Base interactions energy: -291.241 where: short stacking energy: -141.912 Base-Backbone interact. energy: -0.639 local terms energy: -170.737795 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -456.889167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.889167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.917641 (E_RNA) where: Base-Base interactions energy: -284.729 where: short stacking energy: -104.341 Base-Backbone interact. energy: -1.180 local terms energy: -171.008637 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -435.866509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.866509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.897431 (E_RNA) where: Base-Base interactions energy: -270.190 where: short stacking energy: -128.162 Base-Backbone interact. energy: 0.908 local terms energy: -166.615067 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -337.230918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.230918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.333397 (E_RNA) where: Base-Base interactions energy: -208.097 where: short stacking energy: -97.946 Base-Backbone interact. energy: -0.068 local terms energy: -129.168320 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -18.019 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: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -344.065940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.065940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.458411 (E_RNA) where: Base-Base interactions energy: -202.836 where: short stacking energy: -92.559 Base-Backbone interact. energy: -0.719 local terms energy: -140.904292 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -670.291403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.291403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.455130 (E_RNA) where: Base-Base interactions energy: -472.334 where: short stacking energy: -205.134 Base-Backbone interact. energy: -0.364 local terms energy: -206.756282 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 9.164 (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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -667.376295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.376295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.703494 (E_RNA) where: Base-Base interactions energy: -467.565 where: short stacking energy: -202.625 Base-Backbone interact. energy: 0.915 local terms energy: -201.053270 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -57.880 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: 204 Temperature: 1.000000 Total energy: -631.789429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.789429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.055393 (E_RNA) where: Base-Base interactions energy: -444.619 where: short stacking energy: -179.284 Base-Backbone interact. energy: 1.062 local terms energy: -188.498864 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -36.938 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: 204 Temperature: 1.050000 Total energy: -638.592801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.592801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.041817 (E_RNA) where: Base-Base interactions energy: -450.201 where: short stacking energy: -185.900 Base-Backbone interact. energy: -1.567 local terms energy: -187.273862 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -549.550121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.550121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.371832 (E_RNA) where: Base-Base interactions energy: -372.340 where: short stacking energy: -185.161 Base-Backbone interact. energy: -0.046 local terms energy: -185.985333 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -56.395 Dist. restrs. and SS energy: 8.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -477.031456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.031456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.293892 (E_RNA) where: Base-Base interactions energy: -298.094 where: short stacking energy: -152.936 Base-Backbone interact. energy: 2.967 local terms energy: -182.166492 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -43.453 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: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -434.656600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.656600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.152735 (E_RNA) where: Base-Base interactions energy: -276.415 where: short stacking energy: -119.147 Base-Backbone interact. energy: -0.354 local terms energy: -158.383616 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -437.243356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.243356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.483790 (E_RNA) where: Base-Base interactions energy: -285.427 where: short stacking energy: -113.269 Base-Backbone interact. energy: 1.776 local terms energy: -153.832794 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -30.334 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: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -366.135985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.135985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.327282 (E_RNA) where: Base-Base interactions energy: -221.611 where: short stacking energy: -108.274 Base-Backbone interact. energy: -0.270 local terms energy: -144.446640 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -22.774 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: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -326.029869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.029869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.559391 (E_RNA) where: Base-Base interactions energy: -194.235 where: short stacking energy: -95.350 Base-Backbone interact. energy: -0.361 local terms energy: -131.962752 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -654.337138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.337138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.039470 (E_RNA) where: Base-Base interactions energy: -463.322 where: short stacking energy: -199.873 Base-Backbone interact. energy: -1.359 local terms energy: -199.358219 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 9.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -651.816774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.816774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.523570 (E_RNA) where: Base-Base interactions energy: -451.829 where: short stacking energy: -201.858 Base-Backbone interact. energy: -0.364 local terms energy: -200.331225 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -55.226 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: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -629.208617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.208617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.214076 (E_RNA) where: Base-Base interactions energy: -451.643 where: short stacking energy: -180.567 Base-Backbone interact. energy: -1.550 local terms energy: -176.021642 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -641.313920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.313920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.641086 (E_RNA) where: Base-Base interactions energy: -437.944 where: short stacking energy: -189.543 Base-Backbone interact. energy: -0.436 local terms energy: -203.260686 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -55.727 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: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -544.634338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.634338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.074270 (E_RNA) where: Base-Base interactions energy: -374.729 where: short stacking energy: -173.736 Base-Backbone interact. energy: -0.898 local terms energy: -178.447892 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 9.440 (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: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -449.545309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.545309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.338651 (E_RNA) where: Base-Base interactions energy: -293.471 where: short stacking energy: -134.731 Base-Backbone interact. energy: -1.087 local terms energy: -155.781313 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -432.624387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.624387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.764066 (E_RNA) where: Base-Base interactions energy: -270.988 where: short stacking energy: -130.588 Base-Backbone interact. energy: -0.285 local terms energy: -161.491136 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -432.715371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.715371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.187304 (E_RNA) where: Base-Base interactions energy: -288.468 where: short stacking energy: -123.048 Base-Backbone interact. energy: -0.929 local terms energy: -143.790233 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -362.391167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.391167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.059969 (E_RNA) where: Base-Base interactions energy: -232.540 where: short stacking energy: -108.705 Base-Backbone interact. energy: -0.363 local terms energy: -130.156368 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -19.006 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: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -349.159518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.159518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.278054 (E_RNA) where: Base-Base interactions energy: -234.421 where: short stacking energy: -108.793 Base-Backbone interact. energy: 0.579 local terms energy: -115.435842 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -13.959 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: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -644.329210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.329210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.638573 (E_RNA) where: Base-Base interactions energy: -445.147 where: short stacking energy: -196.639 Base-Backbone interact. energy: -0.894 local terms energy: -207.597922 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -660.884863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.884863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.977149 (E_RNA) where: Base-Base interactions energy: -458.349 where: short stacking energy: -202.792 Base-Backbone interact. energy: -0.357 local terms energy: -202.270872 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -55.387 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: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -625.218920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.218920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.280906 (E_RNA) where: Base-Base interactions energy: -434.173 where: short stacking energy: -174.323 Base-Backbone interact. energy: -0.632 local terms energy: -190.475437 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -616.330310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.330310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.428513 (E_RNA) where: Base-Base interactions energy: -437.220 where: short stacking energy: -192.165 Base-Backbone interact. energy: -0.913 local terms energy: -178.294674 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -488.576795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.576795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.808488 (E_RNA) where: Base-Base interactions energy: -313.195 where: short stacking energy: -150.448 Base-Backbone interact. energy: 1.367 local terms energy: -176.980768 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -41.710 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: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -529.279199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.279199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.355027 (E_RNA) where: Base-Base interactions energy: -360.454 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.106 local terms energy: -177.794049 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -453.491896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.491896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.945507 (E_RNA) where: Base-Base interactions energy: -291.059 where: short stacking energy: -126.434 Base-Backbone interact. energy: -0.472 local terms energy: -162.414509 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -22.301 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: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -433.105868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.105868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.491937 (E_RNA) where: Base-Base interactions energy: -282.139 where: short stacking energy: -134.591 Base-Backbone interact. energy: 2.367 local terms energy: -153.720133 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -28.470 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: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -361.410742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.410742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.642535 (E_RNA) where: Base-Base interactions energy: -226.640 where: short stacking energy: -103.627 Base-Backbone interact. energy: -0.513 local terms energy: -134.489213 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -364.912702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.912702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.340937 (E_RNA) where: Base-Base interactions energy: -224.287 where: short stacking energy: -101.976 Base-Backbone interact. energy: 1.492 local terms energy: -142.545435 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -659.614390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.614390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.166071 (E_RNA) where: Base-Base interactions energy: -456.610 where: short stacking energy: -205.154 Base-Backbone interact. energy: -0.779 local terms energy: -210.777820 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. 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: -649.554850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.554850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.690290 (E_RNA) where: Base-Base interactions energy: -452.067 where: short stacking energy: -198.747 Base-Backbone interact. energy: -0.332 local terms energy: -197.291736 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -634.549996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.549996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.675935 (E_RNA) where: Base-Base interactions energy: -444.728 where: short stacking energy: -180.579 Base-Backbone interact. energy: -1.294 local terms energy: -188.654322 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -48.538 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -618.860594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.860594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.980907 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -173.321 Base-Backbone interact. energy: -1.324 local terms energy: -188.632825 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -460.823016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.823016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.110406 (E_RNA) where: Base-Base interactions energy: -284.863 where: short stacking energy: -148.689 Base-Backbone interact. energy: -0.386 local terms energy: -175.860794 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -38.930 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: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -543.077254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.077254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.570776 (E_RNA) where: Base-Base interactions energy: -357.507 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.067 local terms energy: -195.996920 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -58.304 Dist. restrs. and SS energy: 10.494 (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: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -450.853049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.853049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.034967 (E_RNA) where: Base-Base interactions energy: -302.553 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.800 local terms energy: -147.681893 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -29.301 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -392.922185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.922185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.054059 (E_RNA) where: Base-Base interactions energy: -246.878 where: short stacking energy: -110.994 Base-Backbone interact. energy: 0.508 local terms energy: -146.683695 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -30.749 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: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -413.502315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.502315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.795761 (E_RNA) where: Base-Base interactions energy: -263.944 where: short stacking energy: -124.889 Base-Backbone interact. energy: -0.245 local terms energy: -149.606369 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -343.683595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.683595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.439946 (E_RNA) where: Base-Base interactions energy: -204.409 where: short stacking energy: -109.069 Base-Backbone interact. energy: -1.646 local terms energy: -138.385043 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -665.040489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.040489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.964705 (E_RNA) where: Base-Base interactions energy: -455.426 where: short stacking energy: -200.300 Base-Backbone interact. energy: -0.418 local terms energy: -210.120737 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -650.557713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.557713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.522493 (E_RNA) where: Base-Base interactions energy: -468.847 where: short stacking energy: -208.196 Base-Backbone interact. energy: -0.601 local terms energy: -190.074360 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -628.720161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.720161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.783446 (E_RNA) where: Base-Base interactions energy: -445.233 where: short stacking energy: -184.000 Base-Backbone interact. energy: -0.977 local terms energy: -182.573152 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -50.167 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -631.576359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.576359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.915364 (E_RNA) where: Base-Base interactions energy: -445.310 where: short stacking energy: -186.849 Base-Backbone interact. energy: -0.395 local terms energy: -186.210631 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -55.056 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: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -531.383240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.383240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.468148 (E_RNA) where: Base-Base interactions energy: -353.387 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.684 local terms energy: -187.397792 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -477.918215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.918215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.968850 (E_RNA) where: Base-Base interactions energy: -300.526 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.892 local terms energy: -176.550305 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -469.202531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.202531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.273965 (E_RNA) where: Base-Base interactions energy: -313.178 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.521 local terms energy: -155.574249 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -32.437 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: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -408.601508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.601508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.696456 (E_RNA) where: Base-Base interactions energy: -254.580 where: short stacking energy: -125.730 Base-Backbone interact. energy: -0.361 local terms energy: -153.755220 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -357.197576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.197576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.462910 (E_RNA) where: Base-Base interactions energy: -213.972 where: short stacking energy: -106.923 Base-Backbone interact. energy: -0.366 local terms energy: -143.124928 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -372.866716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.866716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.060644 (E_RNA) where: Base-Base interactions energy: -259.824 where: short stacking energy: -122.513 Base-Backbone interact. energy: -0.367 local terms energy: -112.870499 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -14.210 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: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -673.075628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.075628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.559160 (E_RNA) where: Base-Base interactions energy: -464.220 where: short stacking energy: -200.084 Base-Backbone interact. energy: -0.399 local terms energy: -208.939921 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -58.345 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -660.650009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.650009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.846686 (E_RNA) where: Base-Base interactions energy: -467.254 where: short stacking energy: -188.595 Base-Backbone interact. energy: -0.289 local terms energy: -193.303281 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -614.007063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.007063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.273232 (E_RNA) where: Base-Base interactions energy: -432.061 where: short stacking energy: -186.774 Base-Backbone interact. energy: -0.344 local terms energy: -190.868438 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 9.266 (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: 209 Temperature: 1.050000 Total energy: -630.217253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.217253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.739046 (E_RNA) where: Base-Base interactions energy: -436.878 where: short stacking energy: -175.219 Base-Backbone interact. energy: -0.689 local terms energy: -193.172078 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -53.364 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -545.817499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.817499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383264 (E_RNA) where: Base-Base interactions energy: -370.622 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.165 local terms energy: -185.596039 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -54.082 Dist. restrs. and SS energy: 10.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -497.614430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.614430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.265317 (E_RNA) where: Base-Base interactions energy: -328.851 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.973 local terms energy: -168.440936 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -41.227 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: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -439.838955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.838955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.893791 (E_RNA) where: Base-Base interactions energy: -283.671 where: short stacking energy: -119.593 Base-Backbone interact. energy: 0.182 local terms energy: -156.404915 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -422.759690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.759690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.928480 (E_RNA) where: Base-Base interactions energy: -261.822 where: short stacking energy: -135.775 Base-Backbone interact. energy: -0.492 local terms energy: -160.614457 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -39.342 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: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -346.737155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.737155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.029305 (E_RNA) where: Base-Base interactions energy: -211.591 where: short stacking energy: -97.174 Base-Backbone interact. energy: -0.313 local terms energy: -135.124859 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -9.578 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: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -366.941353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.941353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.292976 (E_RNA) where: Base-Base interactions energy: -215.114 where: short stacking energy: -101.116 Base-Backbone interact. energy: -0.339 local terms energy: -151.839892 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -16.428 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: 210 Temperature: 0.900000 Total energy: -677.522569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.522569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.361987 (E_RNA) where: Base-Base interactions energy: -465.662 where: short stacking energy: -208.558 Base-Backbone interact. energy: -0.008 local terms energy: -212.691779 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -57.558 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -648.854838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.854838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.160159 (E_RNA) where: Base-Base interactions energy: -448.302 where: short stacking energy: -190.884 Base-Backbone interact. energy: -1.714 local terms energy: -199.143988 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -652.141224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.141224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.528971 (E_RNA) where: Base-Base interactions energy: -449.670 where: short stacking energy: -199.486 Base-Backbone interact. energy: -0.127 local terms energy: -202.732406 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -617.644777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.644777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.680807 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -187.590 Base-Backbone interact. energy: -0.106 local terms energy: -190.708304 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 11.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -555.903127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.903127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.098509 (E_RNA) where: Base-Base interactions energy: -386.947 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.235 local terms energy: -178.917111 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 10.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -477.670416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.670416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.113632 (E_RNA) where: Base-Base interactions energy: -313.955 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.915 local terms energy: -163.244488 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -40.736 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: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -415.852616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.852616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.985940 (E_RNA) where: Base-Base interactions energy: -251.017 where: short stacking energy: -126.632 Base-Backbone interact. energy: -0.507 local terms energy: -164.461302 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -25.691 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: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -484.535662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.535662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.913950 (E_RNA) where: Base-Base interactions energy: -329.222 where: short stacking energy: -156.237 Base-Backbone interact. energy: 0.682 local terms energy: -156.374718 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -350.425828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.425828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.509850 (E_RNA) where: Base-Base interactions energy: -215.525 where: short stacking energy: -97.509 Base-Backbone interact. energy: -0.606 local terms energy: -134.378677 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -337.155646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.155646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.219946 (E_RNA) where: Base-Base interactions energy: -195.795 where: short stacking energy: -98.533 Base-Backbone interact. energy: 0.262 local terms energy: -141.686848 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -18.733 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: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -680.472946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.472946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.746454 (E_RNA) where: Base-Base interactions energy: -468.335 where: short stacking energy: -214.801 Base-Backbone interact. energy: -0.497 local terms energy: -211.913931 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -59.988 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -639.429011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.429011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.716410 (E_RNA) where: Base-Base interactions energy: -436.824 where: short stacking energy: -187.396 Base-Backbone interact. energy: -1.260 local terms energy: -201.632676 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -54.317 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -633.759988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.759988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.236440 (E_RNA) where: Base-Base interactions energy: -435.211 where: short stacking energy: -186.548 Base-Backbone interact. energy: -0.157 local terms energy: -198.867640 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -55.420 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: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -590.573965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.573965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.901216 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -163.853 Base-Backbone interact. energy: -1.502 local terms energy: -186.504742 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 9.327 (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: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -549.610340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.610340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.890894 (E_RNA) where: Base-Base interactions energy: -381.297 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.771 local terms energy: -177.822324 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 10.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -514.342712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.342712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.606595 (E_RNA) where: Base-Base interactions energy: -339.446 where: short stacking energy: -151.493 Base-Backbone interact. energy: -1.364 local terms energy: -173.797113 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -48.647 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: 211 Temperature: 1.200000 Total energy: -425.918110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.918110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.069826 (E_RNA) where: Base-Base interactions energy: -272.689 where: short stacking energy: -140.190 Base-Backbone interact. energy: 3.004 local terms energy: -156.385133 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -498.549719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.549719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.777562 (E_RNA) where: Base-Base interactions energy: -345.455 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.315 local terms energy: -153.007623 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -33.237 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: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -352.610806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.610806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.368550 (E_RNA) where: Base-Base interactions energy: -206.192 where: short stacking energy: -112.090 Base-Backbone interact. energy: 0.327 local terms energy: -147.503967 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -354.410925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.410925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.751657 (E_RNA) where: Base-Base interactions energy: -215.638 where: short stacking energy: -97.449 Base-Backbone interact. energy: 2.778 local terms energy: -141.891717 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -22.909 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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -671.184719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.184719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.308921 (E_RNA) where: Base-Base interactions energy: -450.822 where: short stacking energy: -196.182 Base-Backbone interact. energy: -0.492 local terms energy: -220.995032 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -56.998 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -654.063394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.063394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.361392 (E_RNA) where: Base-Base interactions energy: -454.101 where: short stacking energy: -191.301 Base-Backbone interact. energy: -0.900 local terms energy: -199.360018 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -629.563319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.563319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.803502 (E_RNA) where: Base-Base interactions energy: -440.217 where: short stacking energy: -179.285 Base-Backbone interact. energy: 0.795 local terms energy: -190.381911 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -43.047 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: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -621.809935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.809935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.727409 (E_RNA) where: Base-Base interactions energy: -447.339 where: short stacking energy: -197.362 Base-Backbone interact. energy: -0.241 local terms energy: -184.148115 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -54.709 Dist. restrs. and SS energy: 9.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -538.847885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.847885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.900889 (E_RNA) where: Base-Base interactions energy: -350.955 where: short stacking energy: -179.073 Base-Backbone interact. energy: 0.977 local terms energy: -188.922938 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -48.741 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: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -508.812283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.812283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.510212 (E_RNA) where: Base-Base interactions energy: -337.805 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.475 local terms energy: -180.230112 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 9.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -456.651500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.651500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.965972 (E_RNA) where: Base-Base interactions energy: -290.807 where: short stacking energy: -134.736 Base-Backbone interact. energy: -0.198 local terms energy: -165.960442 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -410.725174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.725174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.559849 (E_RNA) where: Base-Base interactions energy: -262.330 where: short stacking energy: -132.592 Base-Backbone interact. energy: 4.380 local terms energy: -153.609826 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -28.359 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: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -356.917272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.917272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.079740 (E_RNA) where: Base-Base interactions energy: -211.355 where: short stacking energy: -95.619 Base-Backbone interact. energy: 0.916 local terms energy: -146.641382 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -16.228 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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -341.316083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.316083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.791838 (E_RNA) where: Base-Base interactions energy: -208.083 where: short stacking energy: -105.000 Base-Backbone interact. energy: -0.558 local terms energy: -133.151268 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -26.886 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: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -665.640550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.640550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.733331 (E_RNA) where: Base-Base interactions energy: -444.865 where: short stacking energy: -198.337 Base-Backbone interact. energy: -0.159 local terms energy: -220.709688 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -55.554 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -647.953444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.953444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.966196 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -189.541 Base-Backbone interact. energy: -1.900 local terms energy: -206.106177 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -636.016053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.016053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.200954 (E_RNA) where: Base-Base interactions energy: -441.257 where: short stacking energy: -169.293 Base-Backbone interact. energy: 0.666 local terms energy: -195.609717 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -45.883 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -622.430524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.430524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.055883 (E_RNA) where: Base-Base interactions energy: -442.301 where: short stacking energy: -192.361 Base-Backbone interact. energy: -0.180 local terms energy: -190.575593 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -56.105 Dist. restrs. and SS energy: 10.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -509.466473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.466473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.473625 (E_RNA) where: Base-Base interactions energy: -328.854 where: short stacking energy: -166.500 Base-Backbone interact. energy: 0.668 local terms energy: -181.287788 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -43.755 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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -509.573726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.573726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.912984 (E_RNA) where: Base-Base interactions energy: -344.411 where: short stacking energy: -151.030 Base-Backbone interact. energy: -0.291 local terms energy: -174.210752 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -473.227817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.227817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.480446 (E_RNA) where: Base-Base interactions energy: -323.466 where: short stacking energy: -123.392 Base-Backbone interact. energy: -0.538 local terms energy: -149.477104 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -390.320563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.320563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.553830 (E_RNA) where: Base-Base interactions energy: -242.687 where: short stacking energy: -109.980 Base-Backbone interact. energy: 1.384 local terms energy: -149.250634 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -29.298 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: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -419.240870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.240870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.328349 (E_RNA) where: Base-Base interactions energy: -264.246 where: short stacking energy: -133.725 Base-Backbone interact. energy: -0.460 local terms energy: -154.621663 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -355.912642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.912642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.652289 (E_RNA) where: Base-Base interactions energy: -210.241 where: short stacking energy: -100.439 Base-Backbone interact. energy: -0.456 local terms energy: -145.955714 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -657.130455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.130455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.325859 (E_RNA) where: Base-Base interactions energy: -467.879 where: short stacking energy: -207.429 Base-Backbone interact. energy: -0.464 local terms energy: -188.983439 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -645.147424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.147424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.254702 (E_RNA) where: Base-Base interactions energy: -447.129 where: short stacking energy: -187.516 Base-Backbone interact. energy: 0.809 local terms energy: -198.935013 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -49.342 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: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -646.580391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.580391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.603783 (E_RNA) where: Base-Base interactions energy: -448.825 where: short stacking energy: -188.225 Base-Backbone interact. energy: -1.264 local terms energy: -196.515035 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -51.667 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: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -623.270726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.270726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.854249 (E_RNA) where: Base-Base interactions energy: -448.871 where: short stacking energy: -196.112 Base-Backbone interact. energy: -1.422 local terms energy: -182.561890 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 9.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -545.276009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.276009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.832603 (E_RNA) where: Base-Base interactions energy: -350.897 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.876 local terms energy: -194.059878 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -489.409539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.409539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.685083 (E_RNA) where: Base-Base interactions energy: -320.258 where: short stacking energy: -143.938 Base-Backbone interact. energy: -0.868 local terms energy: -177.559125 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 9.276 (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: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -401.572278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.572278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.946157 (E_RNA) where: Base-Base interactions energy: -251.433 where: short stacking energy: -123.445 Base-Backbone interact. energy: 0.076 local terms energy: -150.589379 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -467.089827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.089827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.448344 (E_RNA) where: Base-Base interactions energy: -306.127 where: short stacking energy: -129.521 Base-Backbone interact. energy: 0.594 local terms energy: -161.915125 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -370.848654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.848654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.891018 (E_RNA) where: Base-Base interactions energy: -225.554 where: short stacking energy: -109.198 Base-Backbone interact. energy: -0.793 local terms energy: -144.544241 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -22.644 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: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -392.518464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.518464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.553756 (E_RNA) where: Base-Base interactions energy: -248.298 where: short stacking energy: -124.779 Base-Backbone interact. energy: -0.503 local terms energy: -143.753321 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -681.662090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.662090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.428777 (E_RNA) where: Base-Base interactions energy: -460.517 where: short stacking energy: -200.699 Base-Backbone interact. energy: -1.536 local terms energy: -220.375720 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -55.710 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -623.596981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.596981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.672589 (E_RNA) where: Base-Base interactions energy: -433.874 where: short stacking energy: -181.457 Base-Backbone interact. energy: 0.627 local terms energy: -190.425708 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.636 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: 215 Temperature: 1.000000 Total energy: -638.004207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.004207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.516589 (E_RNA) where: Base-Base interactions energy: -447.211 where: short stacking energy: -186.913 Base-Backbone interact. energy: -0.694 local terms energy: -190.611640 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -632.716804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.716804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.271437 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -193.130 Base-Backbone interact. energy: -1.634 local terms energy: -195.809328 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -55.427 Dist. restrs. and SS energy: 9.555 (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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -531.660278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.660278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.796155 (E_RNA) where: Base-Base interactions energy: -341.657 where: short stacking energy: -165.347 Base-Backbone interact. energy: 2.169 local terms energy: -192.308445 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -490.565355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.565355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.501855 (E_RNA) where: Base-Base interactions energy: -325.412 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.129 local terms energy: -174.961242 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 9.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -426.008876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.008876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.842857 (E_RNA) where: Base-Base interactions energy: -254.995 where: short stacking energy: -126.320 Base-Backbone interact. energy: 0.082 local terms energy: -171.930195 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -484.492360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.492360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.802291 (E_RNA) where: Base-Base interactions energy: -331.099 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.206 local terms energy: -153.496813 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -36.992 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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -355.331094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.331094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.405814 (E_RNA) where: Base-Base interactions energy: -212.203 where: short stacking energy: -107.125 Base-Backbone interact. energy: 0.567 local terms energy: -143.770518 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -325.767931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.767931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.892182 (E_RNA) where: Base-Base interactions energy: -198.118 where: short stacking energy: -96.521 Base-Backbone interact. energy: -1.268 local terms energy: -126.506338 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -677.556943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.556943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.897333 (E_RNA) where: Base-Base interactions energy: -470.227 where: short stacking energy: -210.007 Base-Backbone interact. energy: 0.641 local terms energy: -208.311158 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -641.934298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.934298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.952498 (E_RNA) where: Base-Base interactions energy: -449.232 where: short stacking energy: -181.607 Base-Backbone interact. energy: 0.667 local terms energy: -193.387561 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -629.895226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.895226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.695389 (E_RNA) where: Base-Base interactions energy: -440.759 where: short stacking energy: -192.881 Base-Backbone interact. energy: -1.051 local terms energy: -197.884808 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 9.800 (S_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: -620.683712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.683712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.903621 (E_RNA) where: Base-Base interactions energy: -427.348 where: short stacking energy: -180.994 Base-Backbone interact. energy: -0.279 local terms energy: -193.276978 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -539.364326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.364326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.811485 (E_RNA) where: Base-Base interactions energy: -353.038 where: short stacking energy: -176.451 Base-Backbone interact. energy: -0.473 local terms energy: -186.300559 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -500.465814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.465814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.231169 (E_RNA) where: Base-Base interactions energy: -320.727 where: short stacking energy: -144.452 Base-Backbone interact. energy: -0.570 local terms energy: -187.933912 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 8.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -470.255961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.255961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.280429 (E_RNA) where: Base-Base interactions energy: -318.459 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.565 local terms energy: -151.256458 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -31.753 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: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -393.195336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.195336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.314915 (E_RNA) where: Base-Base interactions energy: -255.550 where: short stacking energy: -111.444 Base-Backbone interact. energy: -0.881 local terms energy: -136.884208 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -368.071596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.071596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.897613 (E_RNA) where: Base-Base interactions energy: -221.805 where: short stacking energy: -93.745 Base-Backbone interact. energy: -0.366 local terms energy: -146.727028 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -19.814 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: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -353.143267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.143267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.254363 (E_RNA) where: Base-Base interactions energy: -224.626 where: short stacking energy: -105.919 Base-Backbone interact. energy: -0.382 local terms energy: -128.246395 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -667.346975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.346975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.709380 (E_RNA) where: Base-Base interactions energy: -454.797 where: short stacking energy: -201.349 Base-Backbone interact. energy: -0.430 local terms energy: -212.482687 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -53.440 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -654.121246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.121246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.485662 (E_RNA) where: Base-Base interactions energy: -451.309 where: short stacking energy: -202.455 Base-Backbone interact. energy: -0.518 local terms energy: -211.658151 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -54.121 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -629.884109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.884109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.997293 (E_RNA) where: Base-Base interactions energy: -445.063 where: short stacking energy: -169.557 Base-Backbone interact. energy: 0.121 local terms energy: -185.054866 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -42.670 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: 217 Temperature: 1.050000 Total energy: -605.442525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.442525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.624325 (E_RNA) where: Base-Base interactions energy: -424.639 where: short stacking energy: -177.415 Base-Backbone interact. energy: -0.705 local terms energy: -180.279764 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -541.878974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.878974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.916884 (E_RNA) where: Base-Base interactions energy: -345.409 where: short stacking energy: -179.830 Base-Backbone interact. energy: -0.709 local terms energy: -195.798340 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -46.806 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: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -529.514784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.514784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.827496 (E_RNA) where: Base-Base interactions energy: -370.922 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.883 local terms energy: -168.022470 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 10.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -454.236300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.236300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.256134 (E_RNA) where: Base-Base interactions energy: -280.308 where: short stacking energy: -116.683 Base-Backbone interact. energy: -0.822 local terms energy: -173.125995 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -27.549 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: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -372.435750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.435750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.724626 (E_RNA) where: Base-Base interactions energy: -235.490 where: short stacking energy: -98.788 Base-Backbone interact. energy: -0.700 local terms energy: -136.534593 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -404.042539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.042539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.346288 (E_RNA) where: Base-Base interactions energy: -258.044 where: short stacking energy: -129.166 Base-Backbone interact. energy: -0.904 local terms energy: -145.397986 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -356.407937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.407937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.715451 (E_RNA) where: Base-Base interactions energy: -233.810 where: short stacking energy: -101.486 Base-Backbone interact. energy: 1.262 local terms energy: -124.167710 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -15.737 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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -654.447657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.447657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.255139 (E_RNA) where: Base-Base interactions energy: -467.946 where: short stacking energy: -213.597 Base-Backbone interact. energy: 1.048 local terms energy: -198.356611 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 10.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -661.538796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.538796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.201357 (E_RNA) where: Base-Base interactions energy: -451.408 where: short stacking energy: -199.568 Base-Backbone interact. energy: 2.995 local terms energy: -213.788668 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -55.874 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: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -599.625027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.625027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.137878 (E_RNA) where: Base-Base interactions energy: -403.685 where: short stacking energy: -179.250 Base-Backbone interact. energy: 0.995 local terms energy: -197.447262 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -627.486545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.486545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.645930 (E_RNA) where: Base-Base interactions energy: -441.997 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.736 local terms energy: -184.912303 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -505.470080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.470080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.079390 (E_RNA) where: Base-Base interactions energy: -341.717 where: short stacking energy: -154.207 Base-Backbone interact. energy: 0.551 local terms energy: -173.914022 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 9.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -508.655686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.655686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.741231 (E_RNA) where: Base-Base interactions energy: -324.852 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.037 local terms energy: -183.852838 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -45.279 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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -478.629558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.629558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.888084 (E_RNA) where: Base-Base interactions energy: -312.548 where: short stacking energy: -123.577 Base-Backbone interact. energy: -0.052 local terms energy: -166.288358 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -23.624 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: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -399.018654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.018654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.508231 (E_RNA) where: Base-Base interactions energy: -252.274 where: short stacking energy: -109.287 Base-Backbone interact. energy: -0.471 local terms energy: -146.763290 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -26.463 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: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -396.896391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.896391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.027368 (E_RNA) where: Base-Base interactions energy: -248.895 where: short stacking energy: -122.129 Base-Backbone interact. energy: -3.068 local terms energy: -145.064261 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -24.337 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: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -350.155273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.155273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.194441 (E_RNA) where: Base-Base interactions energy: -226.131 where: short stacking energy: -102.212 Base-Backbone interact. energy: -0.680 local terms energy: -123.383647 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -9.877 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: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -649.756732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.756732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.347900 (E_RNA) where: Base-Base interactions energy: -443.078 where: short stacking energy: -192.358 Base-Backbone interact. energy: -1.257 local terms energy: -215.013132 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -53.337 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -621.287830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.287830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.813452 (E_RNA) where: Base-Base interactions energy: -428.924 where: short stacking energy: -171.811 Base-Backbone interact. energy: 0.479 local terms energy: -193.368143 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -644.228128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.228128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.333917 (E_RNA) where: Base-Base interactions energy: -438.162 where: short stacking energy: -195.776 Base-Backbone interact. energy: -0.682 local terms energy: -205.489893 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -54.030 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: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -605.061166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.061166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.598129 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -171.255 Base-Backbone interact. energy: -0.844 local terms energy: -182.276679 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -521.447499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.447499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.195312 (E_RNA) where: Base-Base interactions energy: -370.059 where: short stacking energy: -156.576 Base-Backbone interact. energy: 1.454 local terms energy: -162.590069 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 9.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -493.327454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.327454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.715524 (E_RNA) where: Base-Base interactions energy: -329.150 where: short stacking energy: -130.856 Base-Backbone interact. energy: -0.651 local terms energy: -163.914190 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -28.518 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: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -470.245468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.245468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.333229 (E_RNA) where: Base-Base interactions energy: -308.427 where: short stacking energy: -147.269 Base-Backbone interact. energy: 2.239 local terms energy: -164.145328 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -37.587 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: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -441.876052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.876052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.046113 (E_RNA) where: Base-Base interactions energy: -279.058 where: short stacking energy: -138.646 Base-Backbone interact. energy: -0.624 local terms energy: -162.364371 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -32.517 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: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -352.094185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.094185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.360725 (E_RNA) where: Base-Base interactions energy: -210.700 where: short stacking energy: -97.221 Base-Backbone interact. energy: 2.290 local terms energy: -143.950451 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -17.391 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: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -332.937393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.937393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.203617 (E_RNA) where: Base-Base interactions energy: -202.920 where: short stacking energy: -94.068 Base-Backbone interact. energy: -0.506 local terms energy: -129.777935 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -643.875684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.875684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.952099 (E_RNA) where: Base-Base interactions energy: -447.944 where: short stacking energy: -200.530 Base-Backbone interact. energy: -1.041 local terms energy: -204.967446 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 10.076 (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: 220 Temperature: 0.950000 Total energy: -611.353405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.353405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.463283 (E_RNA) where: Base-Base interactions energy: -425.786 where: short stacking energy: -167.646 Base-Backbone interact. energy: -1.109 local terms energy: -184.567899 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -50.528 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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -632.183650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.183650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.289433 (E_RNA) where: Base-Base interactions energy: -451.590 where: short stacking energy: -181.577 Base-Backbone interact. energy: 2.167 local terms energy: -182.865975 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -626.222417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.222417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.371190 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -179.430 Base-Backbone interact. energy: -0.484 local terms energy: -198.675107 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -52.446 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: 220 Temperature: 1.100000 Total energy: -521.981989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.981989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.245875 (E_RNA) where: Base-Base interactions energy: -335.560 where: short stacking energy: -142.050 Base-Backbone interact. energy: -0.684 local terms energy: -186.000993 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -36.303 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -525.396819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.396819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.191518 (E_RNA) where: Base-Base interactions energy: -362.369 where: short stacking energy: -176.568 Base-Backbone interact. energy: -0.387 local terms energy: -171.435812 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -450.879069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.879069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.140437 (E_RNA) where: Base-Base interactions energy: -304.528 where: short stacking energy: -135.790 Base-Backbone interact. energy: 1.869 local terms energy: -148.481949 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -442.625582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.625582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.807272 (E_RNA) where: Base-Base interactions energy: -272.770 where: short stacking energy: -132.075 Base-Backbone interact. energy: 1.369 local terms energy: -171.406262 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -39.688 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: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -323.022780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.022780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.664440 (E_RNA) where: Base-Base interactions energy: -184.741 where: short stacking energy: -90.870 Base-Backbone interact. energy: -0.073 local terms energy: -139.850303 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -357.255417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.255417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.260639 (E_RNA) where: Base-Base interactions energy: -216.031 where: short stacking energy: -95.733 Base-Backbone interact. energy: -0.302 local terms energy: -140.927680 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -20.105 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: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -659.217114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.217114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.359413 (E_RNA) where: Base-Base interactions energy: -459.568 where: short stacking energy: -200.636 Base-Backbone interact. energy: -0.131 local terms energy: -209.660886 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 10.142 (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: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -638.347882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.347882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.020941 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -175.131 Base-Backbone interact. energy: -0.963 local terms energy: -197.301569 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -637.518930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.518930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.518930 (E_RNA) where: Base-Base interactions energy: -448.553 where: short stacking energy: -192.941 Base-Backbone interact. energy: -1.021 local terms energy: -187.944347 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -48.478 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: 221 Temperature: 1.050000 Total energy: -605.914765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.914765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.962406 (E_RNA) where: Base-Base interactions energy: -426.001 where: short stacking energy: -176.658 Base-Backbone interact. energy: -0.901 local terms energy: -179.060139 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -46.910 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: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -495.652757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.652757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.376258 (E_RNA) where: Base-Base interactions energy: -338.446 where: short stacking energy: -156.848 Base-Backbone interact. energy: 4.766 local terms energy: -162.695794 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -495.837850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.837850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.065522 (E_RNA) where: Base-Base interactions energy: -306.945 where: short stacking energy: -154.893 Base-Backbone interact. energy: 0.611 local terms energy: -189.731468 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -43.725 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: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -509.654578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.654578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.097473 (E_RNA) where: Base-Base interactions energy: -347.768 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.423 local terms energy: -170.907012 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 9.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -408.870964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.870964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.300401 (E_RNA) where: Base-Base interactions energy: -267.331 where: short stacking energy: -117.260 Base-Backbone interact. energy: -0.924 local terms energy: -141.045495 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -352.010524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.010524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.198935 (E_RNA) where: Base-Base interactions energy: -222.296 where: short stacking energy: -122.437 Base-Backbone interact. energy: -0.164 local terms energy: -129.739213 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -19.821 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: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -349.148693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.148693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.346754 (E_RNA) where: Base-Base interactions energy: -208.364 where: short stacking energy: -96.941 Base-Backbone interact. energy: 1.390 local terms energy: -142.372566 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -684.594117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.594117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.594117 (E_RNA) where: Base-Base interactions energy: -474.043 where: short stacking energy: -195.407 Base-Backbone interact. energy: 0.693 local terms energy: -211.244604 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -635.815358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.815358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.051772 (E_RNA) where: Base-Base interactions energy: -443.473 where: short stacking energy: -202.916 Base-Backbone interact. energy: -0.937 local terms energy: -202.641826 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 11.236 (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: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -628.047660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.047660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.161750 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -176.049 Base-Backbone interact. energy: -1.329 local terms energy: -188.401997 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -632.555860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.555860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.951485 (E_RNA) where: Base-Base interactions energy: -442.416 where: short stacking energy: -191.715 Base-Backbone interact. energy: -0.452 local terms energy: -190.083774 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -526.708126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.708126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.223823 (E_RNA) where: Base-Base interactions energy: -357.532 where: short stacking energy: -147.892 Base-Backbone interact. energy: -1.300 local terms energy: -168.392082 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -501.119558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.119558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.173448 (E_RNA) where: Base-Base interactions energy: -315.385 where: short stacking energy: -155.851 Base-Backbone interact. energy: 0.816 local terms energy: -186.604654 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -46.636 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: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -515.376983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.376983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.487211 (E_RNA) where: Base-Base interactions energy: -353.916 where: short stacking energy: -166.132 Base-Backbone interact. energy: -1.078 local terms energy: -169.492894 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 9.110 (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: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -423.008676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.008676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.313643 (E_RNA) where: Base-Base interactions energy: -277.568 where: short stacking energy: -133.519 Base-Backbone interact. energy: -0.576 local terms energy: -145.170370 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -25.610 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: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -362.285117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.285117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.365294 (E_RNA) where: Base-Base interactions energy: -220.531 where: short stacking energy: -112.481 Base-Backbone interact. energy: 2.601 local terms energy: -144.435430 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -22.939 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: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -342.105539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.105539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.444912 (E_RNA) where: Base-Base interactions energy: -217.757 where: short stacking energy: -98.474 Base-Backbone interact. energy: 0.392 local terms energy: -125.079392 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -680.030066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.030066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.120886 (E_RNA) where: Base-Base interactions energy: -480.340 where: short stacking energy: -189.810 Base-Backbone interact. energy: 1.117 local terms energy: -200.898526 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -48.075 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: 223 Temperature: 0.950000 Total energy: -655.008730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.008730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.097350 (E_RNA) where: Base-Base interactions energy: -457.726 where: short stacking energy: -189.417 Base-Backbone interact. energy: 1.041 local terms energy: -198.412734 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -49.132 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: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -625.541217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.541217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.215520 (E_RNA) where: Base-Base interactions energy: -442.599 where: short stacking energy: -196.732 Base-Backbone interact. energy: -0.650 local terms energy: -192.965977 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -611.314055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.314055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.808344 (E_RNA) where: Base-Base interactions energy: -412.196 where: short stacking energy: -177.711 Base-Backbone interact. energy: -0.385 local terms energy: -199.227444 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -510.326164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.326164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.886437 (E_RNA) where: Base-Base interactions energy: -347.144 where: short stacking energy: -138.774 Base-Backbone interact. energy: 0.550 local terms energy: -164.292630 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -480.696253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.696253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.698070 (E_RNA) where: Base-Base interactions energy: -317.673 where: short stacking energy: -141.567 Base-Backbone interact. energy: 0.808 local terms energy: -172.833777 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 9.002 (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: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -442.950980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.950980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.100726 (E_RNA) where: Base-Base interactions energy: -298.175 where: short stacking energy: -126.233 Base-Backbone interact. energy: 2.053 local terms energy: -146.979068 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -35.789 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: 223 Temperature: 1.250000 Total energy: -403.491815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.491815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.982239 (E_RNA) where: Base-Base interactions energy: -263.671 where: short stacking energy: -114.191 Base-Backbone interact. energy: 0.550 local terms energy: -140.861220 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -22.762 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: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -362.325483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.325483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.002506 (E_RNA) where: Base-Base interactions energy: -230.507 where: short stacking energy: -103.292 Base-Backbone interact. energy: -0.990 local terms energy: -131.504814 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -20.472 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: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -316.310434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.310434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.981165 (E_RNA) where: Base-Base interactions energy: -186.948 where: short stacking energy: -84.450 Base-Backbone interact. energy: -0.428 local terms energy: -129.605634 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -660.545080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.545080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.712506 (E_RNA) where: Base-Base interactions energy: -461.258 where: short stacking energy: -189.609 Base-Backbone interact. energy: 0.751 local terms energy: -200.205176 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.327 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: 224 Temperature: 0.950000 Total energy: -662.782930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.782930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.568404 (E_RNA) where: Base-Base interactions energy: -468.785 where: short stacking energy: -201.832 Base-Backbone interact. energy: -1.036 local terms energy: -193.747737 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -623.160237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.160237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.389520 (E_RNA) where: Base-Base interactions energy: -442.009 where: short stacking energy: -200.776 Base-Backbone interact. energy: -1.006 local terms energy: -189.374763 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -56.158 Dist. restrs. and SS energy: 9.229 (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: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -628.569169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.569169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.688754 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -185.645 Base-Backbone interact. energy: 0.670 local terms energy: -191.740709 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -52.606 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: 224 Temperature: 1.100000 Total energy: -529.419096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.419096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.100045 (E_RNA) where: Base-Base interactions energy: -357.646 where: short stacking energy: -143.505 Base-Backbone interact. energy: -0.634 local terms energy: -171.820027 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -430.196685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.196685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.426564 (E_RNA) where: Base-Base interactions energy: -273.731 where: short stacking energy: -141.175 Base-Backbone interact. energy: -0.317 local terms energy: -165.379323 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 9.230 (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: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -450.793112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.793112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.814522 (E_RNA) where: Base-Base interactions energy: -297.674 where: short stacking energy: -146.064 Base-Backbone interact. energy: 0.444 local terms energy: -154.584982 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -393.174992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.174992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.340537 (E_RNA) where: Base-Base interactions energy: -250.101 where: short stacking energy: -123.284 Base-Backbone interact. energy: -0.052 local terms energy: -143.187820 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -351.727246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.727246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.759154 (E_RNA) where: Base-Base interactions energy: -220.575 where: short stacking energy: -94.704 Base-Backbone interact. energy: -1.374 local terms energy: -129.810338 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -15.117 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: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -324.562547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.562547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.826669 (E_RNA) where: Base-Base interactions energy: -175.956 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.915 local terms energy: -147.955560 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -665.965434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.965434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.072064 (E_RNA) where: Base-Base interactions energy: -472.237 where: short stacking energy: -182.054 Base-Backbone interact. energy: -1.863 local terms energy: -191.972452 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -48.829 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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -664.101061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.101061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.124282 (E_RNA) where: Base-Base interactions energy: -467.070 where: short stacking energy: -189.867 Base-Backbone interact. energy: 0.665 local terms energy: -197.718477 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -610.340140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.340140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.944260 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -202.942 Base-Backbone interact. energy: -1.286 local terms energy: -180.583023 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 10.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -556.276985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.276985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.488149 (E_RNA) where: Base-Base interactions energy: -369.567 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.852 local terms energy: -186.069007 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -620.173492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.173492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.717241 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -187.195 Base-Backbone interact. energy: -1.472 local terms energy: -197.682383 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -53.117 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -492.057358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.057358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.680879 (E_RNA) where: Base-Base interactions energy: -310.480 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.584 local terms energy: -181.617418 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -41.684 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: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -404.247108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.247108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.832464 (E_RNA) where: Base-Base interactions energy: -261.696 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.829 local terms energy: -152.306966 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 10.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -406.913545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.913545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.966524 (E_RNA) where: Base-Base interactions energy: -259.230 where: short stacking energy: -132.225 Base-Backbone interact. energy: 0.353 local terms energy: -148.089545 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -30.634 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: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -377.029346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.029346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.280185 (E_RNA) where: Base-Base interactions energy: -229.808 where: short stacking energy: -119.923 Base-Backbone interact. energy: 0.582 local terms energy: -148.054264 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -21.918 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: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -311.430675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.430675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.574022 (E_RNA) where: Base-Base interactions energy: -172.943 where: short stacking energy: -89.892 Base-Backbone interact. energy: -0.848 local terms energy: -138.782090 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -657.866279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.866279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.988876 (E_RNA) where: Base-Base interactions energy: -457.438 where: short stacking energy: -182.458 Base-Backbone interact. energy: -2.555 local terms energy: -197.995696 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -46.272 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: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -646.661440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.661440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.863926 (E_RNA) where: Base-Base interactions energy: -448.385 where: short stacking energy: -173.676 Base-Backbone interact. energy: -0.644 local terms energy: -197.834131 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -632.427900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.427900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.613322 (E_RNA) where: Base-Base interactions energy: -445.163 where: short stacking energy: -196.944 Base-Backbone interact. energy: 0.844 local terms energy: -199.295100 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 11.185 (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: 226 Temperature: 1.050000 Total energy: -558.791608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.791608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.265812 (E_RNA) where: Base-Base interactions energy: -388.815 where: short stacking energy: -163.198 Base-Backbone interact. energy: -1.664 local terms energy: -168.787001 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -620.460445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.460445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.893047 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -196.267 Base-Backbone interact. energy: -0.813 local terms energy: -187.736182 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -56.982 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -468.820405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.820405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.491659 (E_RNA) where: Base-Base interactions energy: -297.434 where: short stacking energy: -140.117 Base-Backbone interact. energy: 0.390 local terms energy: -172.448330 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -410.317385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.317385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.006640 (E_RNA) where: Base-Base interactions energy: -254.702 where: short stacking energy: -129.298 Base-Backbone interact. energy: 0.470 local terms energy: -156.775003 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -24.944 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: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -418.449787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.449787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.361877 (E_RNA) where: Base-Base interactions energy: -265.663 where: short stacking energy: -145.389 Base-Backbone interact. energy: -0.645 local terms energy: -162.053622 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 9.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -350.328458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.328458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.745581 (E_RNA) where: Base-Base interactions energy: -205.488 where: short stacking energy: -102.039 Base-Backbone interact. energy: -0.000 local terms energy: -145.257435 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -367.097007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.097007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.246355 (E_RNA) where: Base-Base interactions energy: -222.864 where: short stacking energy: -111.884 Base-Backbone interact. energy: 0.404 local terms energy: -144.786186 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -27.337 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: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -678.059831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.059831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.194486 (E_RNA) where: Base-Base interactions energy: -477.748 where: short stacking energy: -197.463 Base-Backbone interact. energy: 2.259 local terms energy: -202.705661 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -51.165 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: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -631.554072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.554072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.779833 (E_RNA) where: Base-Base interactions energy: -447.860 where: short stacking energy: -197.416 Base-Backbone interact. energy: -0.843 local terms energy: -193.076241 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 10.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -629.078803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.078803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.108958 (E_RNA) where: Base-Base interactions energy: -434.203 where: short stacking energy: -174.869 Base-Backbone interact. energy: -0.534 local terms energy: -194.372177 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -48.190 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -631.576194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.576194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.873094 (E_RNA) where: Base-Base interactions energy: -446.618 where: short stacking energy: -190.359 Base-Backbone interact. energy: 0.387 local terms energy: -186.642797 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -532.383160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.383160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.686371 (E_RNA) where: Base-Base interactions energy: -354.980 where: short stacking energy: -146.129 Base-Backbone interact. energy: -0.803 local terms energy: -176.903851 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -477.912995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.912995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.123002 (E_RNA) where: Base-Base interactions energy: -321.826 where: short stacking energy: -152.260 Base-Backbone interact. energy: 0.428 local terms energy: -156.724666 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -422.170168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.170168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.309317 (E_RNA) where: Base-Base interactions energy: -262.085 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.371 local terms energy: -159.853714 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -42.675 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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -391.138990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.138990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.137953 (E_RNA) where: Base-Base interactions energy: -255.238 where: short stacking energy: -125.049 Base-Backbone interact. energy: 4.980 local terms energy: -149.879997 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 8.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -363.720184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.720184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.794094 (E_RNA) where: Base-Base interactions energy: -227.767 where: short stacking energy: -116.551 Base-Backbone interact. energy: -0.494 local terms energy: -135.533123 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -362.290728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.290728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.247402 (E_RNA) where: Base-Base interactions energy: -222.397 where: short stacking energy: -91.215 Base-Backbone interact. energy: -0.729 local terms energy: -140.121569 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -682.757105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.757105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.883296 (E_RNA) where: Base-Base interactions energy: -484.399 where: short stacking energy: -196.749 Base-Backbone interact. energy: -0.811 local terms energy: -197.673940 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -643.824890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.824890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.810368 (E_RNA) where: Base-Base interactions energy: -461.397 where: short stacking energy: -204.782 Base-Backbone interact. energy: -1.848 local terms energy: -190.564842 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -54.392 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -653.318920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.318920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.848910 (E_RNA) where: Base-Base interactions energy: -460.076 where: short stacking energy: -201.488 Base-Backbone interact. energy: -0.700 local terms energy: -193.073199 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -54.734 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: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -615.881014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.881014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.162386 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -184.089 Base-Backbone interact. energy: -1.337 local terms energy: -187.009521 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -50.476 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: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -566.265019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.265019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.478118 (E_RNA) where: Base-Base interactions energy: -389.923 where: short stacking energy: -162.529 Base-Backbone interact. energy: -1.547 local terms energy: -175.008406 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -471.789775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.789775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.946502 (E_RNA) where: Base-Base interactions energy: -315.360 where: short stacking energy: -137.701 Base-Backbone interact. energy: 0.680 local terms energy: -157.266146 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -428.482580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.482580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.526565 (E_RNA) where: Base-Base interactions energy: -271.203 where: short stacking energy: -127.611 Base-Backbone interact. energy: 2.065 local terms energy: -159.388506 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -334.486532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.486532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.411556 (E_RNA) where: Base-Base interactions energy: -196.827 where: short stacking energy: -105.596 Base-Backbone interact. energy: -0.449 local terms energy: -145.134958 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -411.148054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.148054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.254925 (E_RNA) where: Base-Base interactions energy: -266.757 where: short stacking energy: -118.460 Base-Backbone interact. energy: -0.429 local terms energy: -144.069171 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -25.639 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: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -360.241385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.241385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.351549 (E_RNA) where: Base-Base interactions energy: -235.083 where: short stacking energy: -123.364 Base-Backbone interact. energy: -0.656 local terms energy: -124.612391 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -23.133 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: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -679.868119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.868119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.191134 (E_RNA) where: Base-Base interactions energy: -479.790 where: short stacking energy: -203.902 Base-Backbone interact. energy: -1.000 local terms energy: -199.400775 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -49.038 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -662.573843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.573843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.831033 (E_RNA) where: Base-Base interactions energy: -453.204 where: short stacking energy: -195.034 Base-Backbone interact. energy: -0.243 local terms energy: -209.384617 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -631.250870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.250870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.247163 (E_RNA) where: Base-Base interactions energy: -439.766 where: short stacking energy: -192.458 Base-Backbone interact. energy: -0.075 local terms energy: -201.406880 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -55.602 Dist. restrs. and SS energy: 9.996 (S_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: 229 Temperature: 1.050000 Total energy: -611.993203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.993203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.384625 (E_RNA) where: Base-Base interactions energy: -406.800 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.717 local terms energy: -204.867165 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -48.648 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: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -554.343693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.343693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.442454 (E_RNA) where: Base-Base interactions energy: -390.096 where: short stacking energy: -159.828 Base-Backbone interact. energy: -1.582 local terms energy: -162.764268 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -478.836193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.836193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.308149 (E_RNA) where: Base-Base interactions energy: -312.475 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.006 local terms energy: -166.827358 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -407.716708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.716708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.218485 (E_RNA) where: Base-Base interactions energy: -253.217 where: short stacking energy: -118.393 Base-Backbone interact. energy: -0.359 local terms energy: -154.642465 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -423.732228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.732228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.931412 (E_RNA) where: Base-Base interactions energy: -269.830 where: short stacking energy: -128.926 Base-Backbone interact. energy: 0.860 local terms energy: -154.961563 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -346.223120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.223120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.229032 (E_RNA) where: Base-Base interactions energy: -218.117 where: short stacking energy: -88.274 Base-Backbone interact. energy: 0.226 local terms energy: -137.337563 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 9.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -386.082152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.082152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.504645 (E_RNA) where: Base-Base interactions energy: -248.985 where: short stacking energy: -113.980 Base-Backbone interact. energy: -0.433 local terms energy: -137.086848 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -23.011 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: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -692.622113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.622113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.658456 (E_RNA) where: Base-Base interactions energy: -481.528 where: short stacking energy: -203.804 Base-Backbone interact. energy: 1.889 local terms energy: -213.018851 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -54.605 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -675.730770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.730770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.751262 (E_RNA) where: Base-Base interactions energy: -468.530 where: short stacking energy: -204.092 Base-Backbone interact. energy: 0.117 local terms energy: -207.338186 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -51.582 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: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -645.886470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.886470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.579594 (E_RNA) where: Base-Base interactions energy: -457.563 where: short stacking energy: -209.957 Base-Backbone interact. energy: 0.097 local terms energy: -199.113664 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -56.562 Dist. restrs. and SS energy: 10.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -604.388211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.388211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.580664 (E_RNA) where: Base-Base interactions energy: -421.435 where: short stacking energy: -178.483 Base-Backbone interact. energy: 0.473 local terms energy: -183.618624 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -48.286 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: 230 Temperature: 1.100000 Total energy: -556.939695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.939695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.190714 (E_RNA) where: Base-Base interactions energy: -377.485 where: short stacking energy: -155.366 Base-Backbone interact. energy: 0.384 local terms energy: -180.089275 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -39.499 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: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -505.401964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.401964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.444245 (E_RNA) where: Base-Base interactions energy: -324.941 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.064 local terms energy: -180.438758 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -438.525167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.525167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.220280 (E_RNA) where: Base-Base interactions energy: -287.082 where: short stacking energy: -139.619 Base-Backbone interact. energy: -0.056 local terms energy: -152.082364 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -414.737757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.737757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.763856 (E_RNA) where: Base-Base interactions energy: -266.958 where: short stacking energy: -128.515 Base-Backbone interact. energy: 0.685 local terms energy: -148.490190 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -22.609 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: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -380.070596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.070596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.761804 (E_RNA) where: Base-Base interactions energy: -230.420 where: short stacking energy: -103.548 Base-Backbone interact. energy: -0.166 local terms energy: -150.175143 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -325.231097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.231097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.788669 (E_RNA) where: Base-Base interactions energy: -199.494 where: short stacking energy: -101.777 Base-Backbone interact. energy: -0.382 local terms energy: -134.912549 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 9.558 (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: 231 Temperature: 0.900000 Total energy: -668.219062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.219062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.412645 (E_RNA) where: Base-Base interactions energy: -469.401 where: short stacking energy: -197.873 Base-Backbone interact. energy: -1.197 local terms energy: -197.814730 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -46.593 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -634.151773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.151773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.726605 (E_RNA) where: Base-Base interactions energy: -442.372 where: short stacking energy: -198.987 Base-Backbone interact. energy: -2.544 local terms energy: -199.810236 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -55.134 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -644.064873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.064873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.429066 (E_RNA) where: Base-Base interactions energy: -459.590 where: short stacking energy: -196.203 Base-Backbone interact. energy: -1.740 local terms energy: -183.099730 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -619.002779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.002779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.043193 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -175.372 Base-Backbone interact. energy: 0.094 local terms energy: -184.842466 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -43.036 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: 231 Temperature: 1.100000 Total energy: -521.398748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.398748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.967554 (E_RNA) where: Base-Base interactions energy: -356.512 where: short stacking energy: -150.698 Base-Backbone interact. energy: 0.269 local terms energy: -165.724385 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -466.863486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.863486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.078788 (E_RNA) where: Base-Base interactions energy: -282.451 where: short stacking energy: -131.672 Base-Backbone interact. energy: -0.292 local terms energy: -184.335642 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -473.090716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.090716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.262506 (E_RNA) where: Base-Base interactions energy: -321.664 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.648 local terms energy: -150.950940 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -44.442 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: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -362.419596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.419596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.448538 (E_RNA) where: Base-Base interactions energy: -230.109 where: short stacking energy: -100.829 Base-Backbone interact. energy: -0.545 local terms energy: -131.794991 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -16.706 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: 231 Temperature: 1.300000 Total energy: -367.108424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.108424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.170973 (E_RNA) where: Base-Base interactions energy: -231.185 where: short stacking energy: -98.794 Base-Backbone interact. energy: -0.447 local terms energy: -135.538689 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -332.735660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.735660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.300838 (E_RNA) where: Base-Base interactions energy: -209.779 where: short stacking energy: -105.256 Base-Backbone interact. energy: -0.376 local terms energy: -131.145834 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -666.398668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.398668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.412555 (E_RNA) where: Base-Base interactions energy: -459.756 where: short stacking energy: -207.419 Base-Backbone interact. energy: -0.535 local terms energy: -206.121403 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -54.935 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: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -655.868525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.868525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.983239 (E_RNA) where: Base-Base interactions energy: -453.954 where: short stacking energy: -201.756 Base-Backbone interact. energy: -0.965 local terms energy: -212.064071 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 11.115 (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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -654.388949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.388949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.622017 (E_RNA) where: Base-Base interactions energy: -443.417 where: short stacking energy: -198.850 Base-Backbone interact. energy: -0.153 local terms energy: -211.051515 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -56.866 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -611.843048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.843048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.991203 (E_RNA) where: Base-Base interactions energy: -417.738 where: short stacking energy: -172.572 Base-Backbone interact. energy: 0.450 local terms energy: -194.703846 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -535.367849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.367849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.516555 (E_RNA) where: Base-Base interactions energy: -365.567 where: short stacking energy: -158.727 Base-Backbone interact. energy: 0.546 local terms energy: -170.495742 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -493.902709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.902709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.420112 (E_RNA) where: Base-Base interactions energy: -305.498 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.787 local terms energy: -188.135406 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -40.330 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: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -514.226646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.226646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.303975 (E_RNA) where: Base-Base interactions energy: -348.818 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.388 local terms energy: -165.098251 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -38.625 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: 232 Temperature: 1.250000 Total energy: -386.146004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.146004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.609023 (E_RNA) where: Base-Base interactions energy: -253.607 where: short stacking energy: -111.462 Base-Backbone interact. energy: -0.746 local terms energy: -136.256258 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -385.709013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.709013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.059993 (E_RNA) where: Base-Base interactions energy: -244.930 where: short stacking energy: -118.630 Base-Backbone interact. energy: -0.158 local terms energy: -150.972189 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 10.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -343.631380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.631380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.149702 (E_RNA) where: Base-Base interactions energy: -219.393 where: short stacking energy: -104.642 Base-Backbone interact. energy: -0.013 local terms energy: -124.743353 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -661.720757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.720757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.889272 (E_RNA) where: Base-Base interactions energy: -458.899 where: short stacking energy: -195.741 Base-Backbone interact. energy: 1.242 local terms energy: -204.231977 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -657.413493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.413493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.521794 (E_RNA) where: Base-Base interactions energy: -445.926 where: short stacking energy: -216.016 Base-Backbone interact. energy: -0.371 local terms energy: -211.224107 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -57.416 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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -611.732774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.732774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.056291 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -192.817 Base-Backbone interact. energy: -1.631 local terms energy: -198.567279 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 9.324 (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: 233 Temperature: 1.050000 Total energy: -618.631467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.631467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.752726 (E_RNA) where: Base-Base interactions energy: -426.637 where: short stacking energy: -174.593 Base-Backbone interact. energy: -1.633 local terms energy: -190.482943 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -536.718044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.718044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.077347 (E_RNA) where: Base-Base interactions energy: -356.640 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.591 local terms energy: -179.845755 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -43.308 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: 233 Temperature: 1.150000 Total energy: -541.202684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.202684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.230991 (E_RNA) where: Base-Base interactions energy: -366.160 where: short stacking energy: -164.053 Base-Backbone interact. energy: -1.301 local terms energy: -173.769091 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -487.900276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.900276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.277129 (E_RNA) where: Base-Base interactions energy: -325.386 where: short stacking energy: -152.669 Base-Backbone interact. energy: 0.280 local terms energy: -163.170532 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -377.019288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.019288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.784251 (E_RNA) where: Base-Base interactions energy: -246.751 where: short stacking energy: -116.479 Base-Backbone interact. energy: -0.567 local terms energy: -139.465873 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 9.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -390.425905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.425905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.873569 (E_RNA) where: Base-Base interactions energy: -243.798 where: short stacking energy: -118.970 Base-Backbone interact. energy: -1.567 local terms energy: -147.508086 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -330.004348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.004348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.139314 (E_RNA) where: Base-Base interactions energy: -196.577 where: short stacking energy: -93.359 Base-Backbone interact. energy: 1.481 local terms energy: -135.043385 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -13.331 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: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -674.634245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.634245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.993732 (E_RNA) where: Base-Base interactions energy: -452.630 where: short stacking energy: -201.970 Base-Backbone interact. energy: -0.387 local terms energy: -221.976271 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -55.204 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -664.391665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.391665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.472203 (E_RNA) where: Base-Base interactions energy: -457.398 where: short stacking energy: -200.205 Base-Backbone interact. energy: -0.907 local terms energy: -206.167061 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -55.729 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: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -625.548855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.548855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.378273 (E_RNA) where: Base-Base interactions energy: -434.060 where: short stacking energy: -201.009 Base-Backbone interact. energy: 0.649 local terms energy: -201.966442 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 9.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -596.384154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.200357 (E_RNA) where: Base-Base interactions energy: -407.771 where: short stacking energy: -172.817 Base-Backbone interact. energy: -0.512 local terms energy: -188.916921 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -43.314 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: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -551.534104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.534104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315431 (E_RNA) where: Base-Base interactions energy: -369.174 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.751 local terms energy: -182.390204 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -555.555583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.767985 (E_RNA) where: Base-Base interactions energy: -372.245 where: short stacking energy: -157.433 Base-Backbone interact. energy: -1.031 local terms energy: -182.491259 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -451.374150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.374150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.530419 (E_RNA) where: Base-Base interactions energy: -275.665 where: short stacking energy: -127.614 Base-Backbone interact. energy: 3.902 local terms energy: -179.768227 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -30.184 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: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -429.599457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.599457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.370450 (E_RNA) where: Base-Base interactions energy: -272.108 where: short stacking energy: -138.702 Base-Backbone interact. energy: -0.472 local terms energy: -167.791073 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 10.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -372.488485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.488485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.533099 (E_RNA) where: Base-Base interactions energy: -225.959 where: short stacking energy: -108.610 Base-Backbone interact. energy: 0.109 local terms energy: -146.683023 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -344.639610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.639610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.032230 (E_RNA) where: Base-Base interactions energy: -215.994 where: short stacking energy: -102.681 Base-Backbone interact. energy: -0.141 local terms energy: -128.897642 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -664.355618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.355618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.523644 (E_RNA) where: Base-Base interactions energy: -461.962 where: short stacking energy: -210.356 Base-Backbone interact. energy: 0.336 local terms energy: -202.897159 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -52.923 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: 235 Temperature: 0.950000 Total energy: -648.544974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.544974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.762528 (E_RNA) where: Base-Base interactions energy: -448.732 where: short stacking energy: -187.385 Base-Backbone interact. energy: -0.598 local terms energy: -199.431776 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -616.163684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.163684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.723312 (E_RNA) where: Base-Base interactions energy: -416.364 where: short stacking energy: -187.016 Base-Backbone interact. energy: -1.270 local terms energy: -208.090150 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -56.736 Dist. restrs. and SS energy: 9.560 (S_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: -604.117919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.117919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.430582 (E_RNA) where: Base-Base interactions energy: -415.491 where: short stacking energy: -178.819 Base-Backbone interact. energy: -0.033 local terms energy: -188.906975 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -38.161 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: 235 Temperature: 1.100000 Total energy: -570.972448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.972448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.972448 (E_RNA) where: Base-Base interactions energy: -388.811 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.605 local terms energy: -181.557351 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -38.956 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: 235 Temperature: 1.150000 Total energy: -536.902713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.902713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.020842 (E_RNA) where: Base-Base interactions energy: -374.906 where: short stacking energy: -143.666 Base-Backbone interact. energy: -0.666 local terms energy: -161.448946 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -37.833 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: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -470.932350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.932350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.153912 (E_RNA) where: Base-Base interactions energy: -309.963 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.333 local terms energy: -160.858128 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -40.473 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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -407.849388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.849388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.680753 (E_RNA) where: Base-Base interactions energy: -268.141 where: short stacking energy: -118.355 Base-Backbone interact. energy: -0.755 local terms energy: -148.785241 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 9.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -364.156236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.156236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.248052 (E_RNA) where: Base-Base interactions energy: -220.320 where: short stacking energy: -107.565 Base-Backbone interact. energy: -0.220 local terms energy: -143.708349 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -12.918 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -334.054655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.054655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.333414 (E_RNA) where: Base-Base interactions energy: -206.462 where: short stacking energy: -95.845 Base-Backbone interact. energy: -0.515 local terms energy: -127.357027 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -11.939 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -669.587614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.587614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.876691 (E_RNA) where: Base-Base interactions energy: -473.159 where: short stacking energy: -202.351 Base-Backbone interact. energy: -0.390 local terms energy: -196.328260 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -648.202025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.202025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.442299 (E_RNA) where: Base-Base interactions energy: -447.675 where: short stacking energy: -207.522 Base-Backbone interact. energy: -0.258 local terms energy: -200.509438 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -50.428 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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -631.181790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.181790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.593753 (E_RNA) where: Base-Base interactions energy: -448.694 where: short stacking energy: -199.764 Base-Backbone interact. energy: -1.860 local terms energy: -191.039515 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 10.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -592.618318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.618318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.010124 (E_RNA) where: Base-Base interactions energy: -396.254 where: short stacking energy: -178.992 Base-Backbone interact. energy: -0.380 local terms energy: -196.375764 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -533.581288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.581288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.113186 (E_RNA) where: Base-Base interactions energy: -352.815 where: short stacking energy: -149.496 Base-Backbone interact. energy: 1.329 local terms energy: -182.627642 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -512.961245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.961245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.254730 (E_RNA) where: Base-Base interactions energy: -346.669 where: short stacking energy: -131.031 Base-Backbone interact. energy: 0.316 local terms energy: -166.901632 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -457.825995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.825995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.208368 (E_RNA) where: Base-Base interactions energy: -288.964 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.116 local terms energy: -169.128830 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -44.626 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: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -463.586806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.586806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.004994 (E_RNA) where: Base-Base interactions energy: -302.907 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.568 local terms energy: -170.529178 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 10.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -335.420273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.420273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.444989 (E_RNA) where: Base-Base interactions energy: -212.700 where: short stacking energy: -104.289 Base-Backbone interact. energy: -0.842 local terms energy: -121.902034 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -14.627 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: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -337.623107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.623107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.751676 (E_RNA) where: Base-Base interactions energy: -212.526 where: short stacking energy: -98.337 Base-Backbone interact. energy: 1.207 local terms energy: -126.432953 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -15.519 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: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -689.768529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.768529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.140849 (E_RNA) where: Base-Base interactions energy: -486.191 where: short stacking energy: -207.100 Base-Backbone interact. energy: -0.536 local terms energy: -203.413500 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -54.921 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -640.109491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.109491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.832801 (E_RNA) where: Base-Base interactions energy: -452.721 where: short stacking energy: -204.641 Base-Backbone interact. energy: -1.024 local terms energy: -196.088428 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -54.921 Dist. restrs. and SS energy: 9.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -620.580017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.580017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.654335 (E_RNA) where: Base-Base interactions energy: -423.471 where: short stacking energy: -181.094 Base-Backbone interact. energy: 0.629 local terms energy: -197.812701 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -48.256 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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -565.262171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.262171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.847341 (E_RNA) where: Base-Base interactions energy: -380.713 where: short stacking energy: -159.016 Base-Backbone interact. energy: -1.591 local terms energy: -183.543253 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -541.578997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.578997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.637876 (E_RNA) where: Base-Base interactions energy: -367.682 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.256 local terms energy: -173.700316 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -41.196 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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -517.861852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.861852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.897710 (E_RNA) where: Base-Base interactions energy: -355.499 where: short stacking energy: -139.588 Base-Backbone interact. energy: -1.112 local terms energy: -161.287070 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -483.582427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.582427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.864092 (E_RNA) where: Base-Base interactions energy: -321.124 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.405 local terms energy: -162.334789 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -44.894 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -443.657325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.657325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.198227 (E_RNA) where: Base-Base interactions energy: -297.922 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.394 local terms energy: -155.881788 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 10.541 (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: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -374.955071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.955071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.122421 (E_RNA) where: Base-Base interactions energy: -223.251 where: short stacking energy: -114.983 Base-Backbone interact. energy: -0.708 local terms energy: -151.163599 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -22.586 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: 237 Temperature: 1.350000 Total energy: -330.689989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.689989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.908253 (E_RNA) where: Base-Base interactions energy: -195.034 where: short stacking energy: -97.295 Base-Backbone interact. energy: -0.308 local terms energy: -135.566306 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -18.616 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: 238 Temperature: 0.900000 Total energy: -693.579001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.579001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.791150 (E_RNA) where: Base-Base interactions energy: -490.136 where: short stacking energy: -218.005 Base-Backbone interact. energy: 0.792 local terms energy: -204.446475 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -54.196 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -638.259617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.259617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.633940 (E_RNA) where: Base-Base interactions energy: -437.222 where: short stacking energy: -189.691 Base-Backbone interact. energy: -2.121 local terms energy: -208.291146 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 9.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -628.417101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.417101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.511768 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -186.158 Base-Backbone interact. energy: -0.735 local terms energy: -207.802211 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -55.710 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -567.781146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.781146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.177361 (E_RNA) where: Base-Base interactions energy: -389.236 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.972 local terms energy: -177.968923 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -552.929082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.929082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.133619 (E_RNA) where: Base-Base interactions energy: -395.700 where: short stacking energy: -161.462 Base-Backbone interact. energy: 0.741 local terms energy: -158.175027 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -517.713386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.713386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.809423 (E_RNA) where: Base-Base interactions energy: -344.582 where: short stacking energy: -141.181 Base-Backbone interact. energy: 2.975 local terms energy: -176.202316 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -481.855087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.855087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.449396 (E_RNA) where: Base-Base interactions energy: -313.703 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.451 local terms energy: -168.295006 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -444.472083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.472083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.287253 (E_RNA) where: Base-Base interactions energy: -290.195 where: short stacking energy: -139.340 Base-Backbone interact. energy: -1.032 local terms energy: -164.060189 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 10.815 (S_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: 238 Temperature: 1.300000 Total energy: -342.911587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.911587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.252066 (E_RNA) where: Base-Base interactions energy: -205.659 where: short stacking energy: -108.462 Base-Backbone interact. energy: 0.326 local terms energy: -137.918349 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -333.444425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.444425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.847843 (E_RNA) where: Base-Base interactions energy: -191.149 where: short stacking energy: -79.810 Base-Backbone interact. energy: -0.554 local terms energy: -142.145515 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -684.308168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.308168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.457380 (E_RNA) where: Base-Base interactions energy: -480.655 where: short stacking energy: -205.649 Base-Backbone interact. energy: 0.401 local terms energy: -204.203280 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -48.446 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: 239 Temperature: 0.950000 Total energy: -652.985407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.985407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.717079 (E_RNA) where: Base-Base interactions energy: -460.135 where: short stacking energy: -202.251 Base-Backbone interact. energy: 0.876 local terms energy: -204.457512 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: 10.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -634.641747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.641747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.775245 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -185.052 Base-Backbone interact. energy: -0.463 local terms energy: -204.168885 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -54.259 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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -568.427861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.427861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.541018 (E_RNA) where: Base-Base interactions energy: -380.302 where: short stacking energy: -170.433 Base-Backbone interact. energy: 0.399 local terms energy: -188.637364 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -535.737874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.737874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.962244 (E_RNA) where: Base-Base interactions energy: -365.513 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.354 local terms energy: -170.095394 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -523.832838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.832838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.196566 (E_RNA) where: Base-Base interactions energy: -355.260 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.338 local terms energy: -168.598841 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -36.261 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: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -462.594982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.594982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.641717 (E_RNA) where: Base-Base interactions energy: -300.775 where: short stacking energy: -141.337 Base-Backbone interact. energy: -0.116 local terms energy: -161.750556 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -38.549 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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -416.371067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.371067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.991174 (E_RNA) where: Base-Base interactions energy: -266.314 where: short stacking energy: -118.053 Base-Backbone interact. energy: -0.384 local terms energy: -158.293249 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 8.620 (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: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -343.387275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.387275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.657701 (E_RNA) where: Base-Base interactions energy: -215.424 where: short stacking energy: -94.679 Base-Backbone interact. energy: -1.154 local terms energy: -127.079714 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -344.718819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.718819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.316660 (E_RNA) where: Base-Base interactions energy: -206.165 where: short stacking energy: -98.375 Base-Backbone interact. energy: 0.704 local terms energy: -139.856176 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -688.933648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.933648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.376436 (E_RNA) where: Base-Base interactions energy: -485.462 where: short stacking energy: -187.012 Base-Backbone interact. energy: -0.293 local terms energy: -203.622074 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -632.154292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.154292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.783961 (E_RNA) where: Base-Base interactions energy: -442.641 where: short stacking energy: -201.778 Base-Backbone interact. energy: 1.694 local terms energy: -200.836961 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: 9.630 (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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -639.385010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.385010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.673715 (E_RNA) where: Base-Base interactions energy: -446.090 where: short stacking energy: -191.396 Base-Backbone interact. energy: -1.097 local terms energy: -192.485993 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -53.947 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: 240 Temperature: 1.050000 Total energy: -551.440835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.440835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.545845 (E_RNA) where: Base-Base interactions energy: -361.497 where: short stacking energy: -175.873 Base-Backbone interact. energy: -0.595 local terms energy: -189.453896 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -45.669 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: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -546.943962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.943962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.949662 (E_RNA) where: Base-Base interactions energy: -370.416 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.947 local terms energy: -175.587184 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -554.194911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.194911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.697351 (E_RNA) where: Base-Base interactions energy: -375.742 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.893 local terms energy: -178.062369 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -493.536799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.536799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.639890 (E_RNA) where: Base-Base interactions energy: -322.421 where: short stacking energy: -145.662 Base-Backbone interact. energy: 1.227 local terms energy: -172.445457 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -40.912 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: 240 Temperature: 1.250000 Total energy: -393.259005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.259005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.328980 (E_RNA) where: Base-Base interactions energy: -250.997 where: short stacking energy: -114.992 Base-Backbone interact. energy: -0.204 local terms energy: -152.128446 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 10.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -353.681860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.681860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.320826 (E_RNA) where: Base-Base interactions energy: -214.543 where: short stacking energy: -104.953 Base-Backbone interact. energy: 0.336 local terms energy: -140.114258 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -10.873 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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -346.283379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.283379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.294384 (E_RNA) where: Base-Base interactions energy: -216.073 where: short stacking energy: -101.161 Base-Backbone interact. energy: -0.638 local terms energy: -129.583736 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -18.652 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: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -683.485079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.485079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.627792 (E_RNA) where: Base-Base interactions energy: -464.436 where: short stacking energy: -186.422 Base-Backbone interact. energy: -1.806 local terms energy: -217.386196 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -51.897 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: 241 Temperature: 0.950000 Total energy: -659.889428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.889428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.510473 (E_RNA) where: Base-Base interactions energy: -453.252 where: short stacking energy: -196.641 Base-Backbone interact. energy: -0.594 local terms energy: -206.665012 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -54.428 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -605.590564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.590564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.351496 (E_RNA) where: Base-Base interactions energy: -421.038 where: short stacking energy: -187.033 Base-Backbone interact. energy: 0.685 local terms energy: -193.998664 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -559.101856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.101856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.378750 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.222 local terms energy: -183.417057 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -43.171 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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -545.308357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.308357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.533859 (E_RNA) where: Base-Base interactions energy: -356.615 where: short stacking energy: -171.450 Base-Backbone interact. energy: -1.051 local terms energy: -187.867162 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -41.518 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: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -542.679377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.679377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347947 (E_RNA) where: Base-Base interactions energy: -377.419 where: short stacking energy: -156.989 Base-Backbone interact. energy: 1.670 local terms energy: -167.598585 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -35.527 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: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -485.349384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.349384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.608005 (E_RNA) where: Base-Base interactions energy: -316.621 where: short stacking energy: -144.003 Base-Backbone interact. energy: -0.339 local terms energy: -168.647839 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -397.824606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.824606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.169126 (E_RNA) where: Base-Base interactions energy: -243.785 where: short stacking energy: -116.325 Base-Backbone interact. energy: -0.428 local terms energy: -162.956508 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 9.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -382.571670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.571670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.125959 (E_RNA) where: Base-Base interactions energy: -244.786 where: short stacking energy: -106.209 Base-Backbone interact. energy: -0.939 local terms energy: -137.401217 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -19.006 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: 241 Temperature: 1.350000 Total energy: -342.507612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.507612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.625388 (E_RNA) where: Base-Base interactions energy: -217.726 where: short stacking energy: -91.283 Base-Backbone interact. energy: 0.778 local terms energy: -125.677040 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -14.520 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: 242 Temperature: 0.900000 Total energy: -663.446307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.446307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.098263 (E_RNA) where: Base-Base interactions energy: -444.384 where: short stacking energy: -200.905 Base-Backbone interact. energy: 1.654 local terms energy: -221.368029 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -668.307719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.307719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.781327 (E_RNA) where: Base-Base interactions energy: -466.646 where: short stacking energy: -183.357 Base-Backbone interact. energy: -0.358 local terms energy: -201.777378 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.590 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: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -612.145853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.145853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.111957 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -190.487 Base-Backbone interact. energy: -0.675 local terms energy: -202.911168 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 9.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -549.895762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.895762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.157863 (E_RNA) where: Base-Base interactions energy: -377.433 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.749 local terms energy: -171.975436 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -564.763328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.763328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.894995 (E_RNA) where: Base-Base interactions energy: -378.575 where: short stacking energy: -165.193 Base-Backbone interact. energy: 0.040 local terms energy: -186.360105 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -45.085 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: 242 Temperature: 1.150000 Total energy: -525.097242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.097242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.524675 (E_RNA) where: Base-Base interactions energy: -362.537 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.765 local terms energy: -162.222163 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -452.781800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.781800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.110088 (E_RNA) where: Base-Base interactions energy: -291.675 where: short stacking energy: -147.884 Base-Backbone interact. energy: 0.071 local terms energy: -161.505887 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -34.927 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -394.206940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.206940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.824998 (E_RNA) where: Base-Base interactions energy: -249.426 where: short stacking energy: -124.892 Base-Backbone interact. energy: 0.307 local terms energy: -154.706075 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 9.618 (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: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -367.277512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.277512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.486825 (E_RNA) where: Base-Base interactions energy: -214.496 where: short stacking energy: -107.402 Base-Backbone interact. energy: -0.700 local terms energy: -152.290457 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -367.130137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.130137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.336260 (E_RNA) where: Base-Base interactions energy: -226.631 where: short stacking energy: -99.880 Base-Backbone interact. energy: -1.170 local terms energy: -139.535133 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -667.809485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.809485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.811029 (E_RNA) where: Base-Base interactions energy: -464.118 where: short stacking energy: -211.278 Base-Backbone interact. energy: -0.256 local terms energy: -204.436582 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -668.617598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.617598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.714173 (E_RNA) where: Base-Base interactions energy: -475.648 where: short stacking energy: -185.207 Base-Backbone interact. energy: 1.342 local terms energy: -194.408536 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -48.098 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: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -619.029269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.029269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.380000 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -197.701 Base-Backbone interact. energy: -1.267 local terms energy: -200.436842 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -529.304919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.304919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.343058 (E_RNA) where: Base-Base interactions energy: -347.679 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.353 local terms energy: -181.311397 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -45.681 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: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -535.677951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.677951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.056757 (E_RNA) where: Base-Base interactions energy: -386.059 where: short stacking energy: -135.317 Base-Backbone interact. energy: -2.355 local terms energy: -147.642910 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -29.110 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: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -494.032121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.032121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.343755 (E_RNA) where: Base-Base interactions energy: -310.230 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.188 local terms energy: -183.925726 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -488.153562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.153562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.283416 (E_RNA) where: Base-Base interactions energy: -335.193 where: short stacking energy: -135.583 Base-Backbone interact. energy: -0.666 local terms energy: -152.423968 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -28.875 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: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -409.917928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.917928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.411451 (E_RNA) where: Base-Base interactions energy: -265.163 where: short stacking energy: -120.116 Base-Backbone interact. energy: 0.294 local terms energy: -155.541736 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 10.494 (S_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: -400.094019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.094019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.350869 (E_RNA) where: Base-Base interactions energy: -260.647 where: short stacking energy: -108.666 Base-Backbone interact. energy: 2.120 local terms energy: -141.824767 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -24.498 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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -346.943735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.943735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.127980 (E_RNA) where: Base-Base interactions energy: -203.306 where: short stacking energy: -101.940 Base-Backbone interact. energy: 0.457 local terms energy: -144.278411 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -15.865 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -672.921244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.921244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.448409 (E_RNA) where: Base-Base interactions energy: -457.045 where: short stacking energy: -200.087 Base-Backbone interact. energy: -0.203 local terms energy: -216.200585 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -61.173 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -663.931216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.931216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.396122 (E_RNA) where: Base-Base interactions energy: -468.360 where: short stacking energy: -174.408 Base-Backbone interact. energy: -2.107 local terms energy: -193.928708 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -45.836 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: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -605.072088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.072088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.962212 (E_RNA) where: Base-Base interactions energy: -418.505 where: short stacking energy: -189.100 Base-Backbone interact. energy: -1.564 local terms energy: -195.893314 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 10.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -563.294715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.294715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.244999 (E_RNA) where: Base-Base interactions energy: -391.918 where: short stacking energy: -181.281 Base-Backbone interact. energy: -0.906 local terms energy: -171.421599 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -48.851 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: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -584.737184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.737184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.043419 (E_RNA) where: Base-Base interactions energy: -415.670 where: short stacking energy: -165.728 Base-Backbone interact. energy: -1.579 local terms energy: -167.793978 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -42.968 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: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -471.572459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.572459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.631261 (E_RNA) where: Base-Base interactions energy: -295.248 where: short stacking energy: -147.108 Base-Backbone interact. energy: 0.012 local terms energy: -176.395681 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -40.653 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: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -502.076150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.076150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.129649 (E_RNA) where: Base-Base interactions energy: -333.613 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.322 local terms energy: -168.195003 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -26.293 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: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -390.335470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.335470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.274716 (E_RNA) where: Base-Base interactions energy: -260.408 where: short stacking energy: -115.158 Base-Backbone interact. energy: -0.416 local terms energy: -139.450989 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 9.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -425.563866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.563866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.132410 (E_RNA) where: Base-Base interactions energy: -267.820 where: short stacking energy: -131.014 Base-Backbone interact. energy: -0.923 local terms energy: -157.388822 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -348.954101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.954101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.087103 (E_RNA) where: Base-Base interactions energy: -223.195 where: short stacking energy: -124.568 Base-Backbone interact. energy: 1.292 local terms energy: -127.184583 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -26.200 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: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -670.056066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.056066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.936839 (E_RNA) where: Base-Base interactions energy: -459.511 where: short stacking energy: -206.285 Base-Backbone interact. energy: -1.354 local terms energy: -210.071827 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -60.161 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: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -659.038967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.038967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.306330 (E_RNA) where: Base-Base interactions energy: -463.263 where: short stacking energy: -196.707 Base-Backbone interact. energy: 0.085 local terms energy: -196.128119 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -49.457 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: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -590.554271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.554271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.550107 (E_RNA) where: Base-Base interactions energy: -418.344 where: short stacking energy: -179.239 Base-Backbone interact. energy: -0.705 local terms energy: -181.501125 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 9.996 (S_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: 245 Temperature: 1.050000 Total energy: -578.023725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.023725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.222201 (E_RNA) where: Base-Base interactions energy: -397.880 where: short stacking energy: -151.406 Base-Backbone interact. energy: 2.060 local terms energy: -182.402528 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -563.924444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.924444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.347420 (E_RNA) where: Base-Base interactions energy: -387.693 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.084 local terms energy: -176.570422 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -537.370808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.370808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.602382 (E_RNA) where: Base-Base interactions energy: -367.720 where: short stacking energy: -154.616 Base-Backbone interact. energy: 0.892 local terms energy: -170.773626 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -40.723 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: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -493.184370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.184370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.309267 (E_RNA) where: Base-Base interactions energy: -318.397 where: short stacking energy: -153.697 Base-Backbone interact. energy: 1.497 local terms energy: -176.409679 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -39.107 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: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -408.723066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.723066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.868258 (E_RNA) where: Base-Base interactions energy: -258.790 where: short stacking energy: -121.375 Base-Backbone interact. energy: 0.146 local terms energy: -160.224393 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 10.145 (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: 245 Temperature: 1.300000 Total energy: -419.241232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.241232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.572233 (E_RNA) where: Base-Base interactions energy: -261.782 where: short stacking energy: -112.284 Base-Backbone interact. energy: 4.126 local terms energy: -161.916857 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -33.168 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: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -344.273125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.273125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.280010 (E_RNA) where: Base-Base interactions energy: -203.578 where: short stacking energy: -98.276 Base-Backbone interact. energy: -0.306 local terms energy: -140.395975 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -21.000 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: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -688.850610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.850610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.868412 (E_RNA) where: Base-Base interactions energy: -478.378 where: short stacking energy: -194.278 Base-Backbone interact. energy: -2.815 local terms energy: -207.675524 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -51.306 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: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -664.830687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.830687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.153610 (E_RNA) where: Base-Base interactions energy: -455.883 where: short stacking energy: -208.579 Base-Backbone interact. energy: -1.091 local terms energy: -208.179597 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -55.930 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: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -583.414555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.414555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.656301 (E_RNA) where: Base-Base interactions energy: -407.055 where: short stacking energy: -140.636 Base-Backbone interact. energy: -0.610 local terms energy: -175.992103 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -592.756251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.756251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.276562 (E_RNA) where: Base-Base interactions energy: -416.762 where: short stacking energy: -185.163 Base-Backbone interact. energy: -1.028 local terms energy: -184.486191 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -529.300855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.300855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.490551 (E_RNA) where: Base-Base interactions energy: -343.719 where: short stacking energy: -146.645 Base-Backbone interact. energy: -1.201 local terms energy: -184.571069 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -31.358 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: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -539.753053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.753053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.496286 (E_RNA) where: Base-Base interactions energy: -362.226 where: short stacking energy: -160.704 Base-Backbone interact. energy: -1.573 local terms energy: -176.697936 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -448.510749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.510749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.634316 (E_RNA) where: Base-Base interactions energy: -294.383 where: short stacking energy: -133.707 Base-Backbone interact. energy: -0.703 local terms energy: -153.549008 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -35.781 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: 246 Temperature: 1.250000 Total energy: -399.652658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.652658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.820056 (E_RNA) where: Base-Base interactions energy: -257.362 where: short stacking energy: -114.328 Base-Backbone interact. energy: 2.852 local terms energy: -155.310048 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 10.167 (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: 246 Temperature: 1.300000 Total energy: -388.142705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.142705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.621145 (E_RNA) where: Base-Base interactions energy: -241.538 where: short stacking energy: -104.567 Base-Backbone interact. energy: 0.286 local terms energy: -147.368760 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -24.739 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: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -320.089975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.089975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.474469 (E_RNA) where: Base-Base interactions energy: -192.086 where: short stacking energy: -104.122 Base-Backbone interact. energy: 0.077 local terms energy: -128.466010 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -16.010 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -683.286306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.286306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.488732 (E_RNA) where: Base-Base interactions energy: -479.722 where: short stacking energy: -187.471 Base-Backbone interact. energy: -1.805 local terms energy: -201.961826 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -53.194 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: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -655.021211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.021211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.464269 (E_RNA) where: Base-Base interactions energy: -452.673 where: short stacking energy: -193.152 Base-Backbone interact. energy: -0.301 local terms energy: -202.490931 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -600.024932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.024932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.415705 (E_RNA) where: Base-Base interactions energy: -415.964 where: short stacking energy: -166.369 Base-Backbone interact. energy: -1.350 local terms energy: -183.101592 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -590.787377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.787377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.578034 (E_RNA) where: Base-Base interactions energy: -407.448 where: short stacking energy: -185.603 Base-Backbone interact. energy: -0.975 local terms energy: -193.154776 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 10.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -553.014671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.014671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.048090 (E_RNA) where: Base-Base interactions energy: -373.176 where: short stacking energy: -168.828 Base-Backbone interact. energy: -1.038 local terms energy: -178.834479 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -42.870 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: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -521.477104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.477104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.141986 (E_RNA) where: Base-Base interactions energy: -355.454 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.838 local terms energy: -165.850387 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -29.152 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: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -493.054188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.054188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.707380 (E_RNA) where: Base-Base interactions energy: -317.045 where: short stacking energy: -162.363 Base-Backbone interact. energy: 0.636 local terms energy: -177.298185 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -44.839 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: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -422.939460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.939460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.009123 (E_RNA) where: Base-Base interactions energy: -268.006 where: short stacking energy: -137.465 Base-Backbone interact. energy: 0.913 local terms energy: -155.916166 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -416.497575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.497575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.208465 (E_RNA) where: Base-Base interactions energy: -282.979 where: short stacking energy: -111.378 Base-Backbone interact. energy: 0.676 local terms energy: -142.905637 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 8.711 (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: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -301.048968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.048968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.910045 (E_RNA) where: Base-Base interactions energy: -176.571 where: short stacking energy: -100.596 Base-Backbone interact. energy: -0.435 local terms energy: -125.904289 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 1.861 (S_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: 248 Temperature: 0.900000 Total energy: -655.372642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.372642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.429658 (E_RNA) where: Base-Base interactions energy: -457.315 where: short stacking energy: -193.010 Base-Backbone interact. energy: 0.733 local terms energy: -198.847638 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -55.026 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: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -660.035276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.035276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.509627 (E_RNA) where: Base-Base interactions energy: -465.093 where: short stacking energy: -174.920 Base-Backbone interact. energy: -1.799 local terms energy: -193.617340 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -44.986 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: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -609.030689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.030689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.926088 (E_RNA) where: Base-Base interactions energy: -415.469 where: short stacking energy: -180.907 Base-Backbone interact. energy: -0.852 local terms energy: -201.605076 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 8.895 (S_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: 248 Temperature: 1.050000 Total energy: -576.007458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.007458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346003 (E_RNA) where: Base-Base interactions energy: -392.606 where: short stacking energy: -162.801 Base-Backbone interact. energy: 0.183 local terms energy: -183.923006 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -40.821 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: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -526.440201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.440201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.777474 (E_RNA) where: Base-Base interactions energy: -353.454 where: short stacking energy: -146.232 Base-Backbone interact. energy: -0.425 local terms energy: -172.898696 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -560.967220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.967220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.210050 (E_RNA) where: Base-Base interactions energy: -395.772 where: short stacking energy: -166.917 Base-Backbone interact. energy: 3.228 local terms energy: -168.666263 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -443.556211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.556211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.710573 (E_RNA) where: Base-Base interactions energy: -278.061 where: short stacking energy: -140.590 Base-Backbone interact. energy: -0.583 local terms energy: -165.066277 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -34.597 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -450.414356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.414356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.224707 (E_RNA) where: Base-Base interactions energy: -287.764 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.311 local terms energy: -163.149811 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -390.289211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.289211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.306734 (E_RNA) where: Base-Base interactions energy: -259.525 where: short stacking energy: -101.831 Base-Backbone interact. energy: 0.399 local terms energy: -140.181122 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 9.018 (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: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -306.726531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.726531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.034445 (E_RNA) where: Base-Base interactions energy: -182.301 where: short stacking energy: -92.374 Base-Backbone interact. energy: -0.378 local terms energy: -124.354829 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -13.446 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: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -664.785472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.785472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.322509 (E_RNA) where: Base-Base interactions energy: -462.578 where: short stacking energy: -201.940 Base-Backbone interact. energy: -0.924 local terms energy: -201.820740 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -57.492 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -676.168818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.168818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.258445 (E_RNA) where: Base-Base interactions energy: -464.761 where: short stacking energy: -194.166 Base-Backbone interact. energy: -0.278 local terms energy: -211.219345 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -53.870 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: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -605.170822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.170822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.576399 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -191.289 Base-Backbone interact. energy: -1.393 local terms energy: -191.236405 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: 10.406 (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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -546.811551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.811551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.157229 (E_RNA) where: Base-Base interactions energy: -378.203 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.687 local terms energy: -168.267234 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -569.519568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.687224 (E_RNA) where: Base-Base interactions energy: -394.542 where: short stacking energy: -162.510 Base-Backbone interact. energy: 2.049 local terms energy: -177.194814 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -583.508192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.508192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.882266 (E_RNA) where: Base-Base interactions energy: -402.883 where: short stacking energy: -169.984 Base-Backbone interact. energy: 0.193 local terms energy: -181.191990 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -48.025 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: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -423.001821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.001821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.150376 (E_RNA) where: Base-Base interactions energy: -273.288 where: short stacking energy: -126.859 Base-Backbone interact. energy: -0.066 local terms energy: -149.796586 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -35.370 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: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -426.684035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.684035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.959083 (E_RNA) where: Base-Base interactions energy: -272.838 where: short stacking energy: -115.605 Base-Backbone interact. energy: -0.380 local terms energy: -153.740582 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -424.307910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.307910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.188483 (E_RNA) where: Base-Base interactions energy: -282.602 where: short stacking energy: -112.049 Base-Backbone interact. energy: -0.338 local terms energy: -150.247932 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -349.795887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.795887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.970208 (E_RNA) where: Base-Base interactions energy: -220.683 where: short stacking energy: -101.483 Base-Backbone interact. energy: -0.790 local terms energy: -129.496586 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -18.143 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: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -669.877297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.877297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.317872 (E_RNA) where: Base-Base interactions energy: -463.660 where: short stacking energy: -213.495 Base-Backbone interact. energy: -0.557 local terms energy: -206.100575 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -58.392 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -664.393650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.393650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.393650 (E_RNA) where: Base-Base interactions energy: -471.201 where: short stacking energy: -201.955 Base-Backbone interact. energy: 1.127 local terms energy: -194.320105 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -48.696 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: 250 Temperature: 1.000000 Total energy: -573.699978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.699978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.015929 (E_RNA) where: Base-Base interactions energy: -393.044 where: short stacking energy: -177.303 Base-Backbone interact. energy: -0.288 local terms energy: -180.683940 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -48.388 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: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -598.829781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.829781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.297394 (E_RNA) where: Base-Base interactions energy: -434.002 where: short stacking energy: -192.532 Base-Backbone interact. energy: 0.509 local terms energy: -175.805173 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 10.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -587.885035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.885035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.522621 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.836 local terms energy: -175.965735 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -517.129472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.129472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.268249 (E_RNA) where: Base-Base interactions energy: -352.338 where: short stacking energy: -135.129 Base-Backbone interact. energy: -1.337 local terms energy: -163.593309 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -30.096 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: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -461.148908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.148908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.491347 (E_RNA) where: Base-Base interactions energy: -310.016 where: short stacking energy: -151.106 Base-Backbone interact. energy: -0.475 local terms energy: -151.000479 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -419.752393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.752393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.902678 (E_RNA) where: Base-Base interactions energy: -273.687 where: short stacking energy: -120.984 Base-Backbone interact. energy: -0.385 local terms energy: -145.830430 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -20.385 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: 250 Temperature: 1.300000 Total energy: -411.368534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.368534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.042671 (E_RNA) where: Base-Base interactions energy: -290.228 where: short stacking energy: -117.753 Base-Backbone interact. energy: 0.903 local terms energy: -138.718420 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 16.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -355.354821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.354821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.564751 (E_RNA) where: Base-Base interactions energy: -228.484 where: short stacking energy: -105.098 Base-Backbone interact. energy: 1.236 local terms energy: -128.316429 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -694.244932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.244932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.388676 (E_RNA) where: Base-Base interactions energy: -484.036 where: short stacking energy: -217.606 Base-Backbone interact. energy: 2.062 local terms energy: -212.414379 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -58.254 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: 251 Temperature: 0.950000 Total energy: -669.382428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.382428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.552666 (E_RNA) where: Base-Base interactions energy: -471.650 where: short stacking energy: -206.954 Base-Backbone interact. energy: -0.792 local terms energy: -197.110634 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -51.728 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: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -572.446678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.446678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.720252 (E_RNA) where: Base-Base interactions energy: -386.084 where: short stacking energy: -177.801 Base-Backbone interact. energy: -0.808 local terms energy: -185.827987 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -584.750463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.750463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.458259 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -183.711 Base-Backbone interact. energy: -0.739 local terms energy: -174.398492 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 10.708 (S_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: -569.652330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.652330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.908985 (E_RNA) where: Base-Base interactions energy: -399.473 where: short stacking energy: -174.731 Base-Backbone interact. energy: -0.938 local terms energy: -169.498064 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -48.023 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: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -520.420733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.420733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.619067 (E_RNA) where: Base-Base interactions energy: -357.288 where: short stacking energy: -142.545 Base-Backbone interact. energy: -1.213 local terms energy: -162.118486 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -30.411 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: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -465.518594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.518594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.576695 (E_RNA) where: Base-Base interactions energy: -297.926 where: short stacking energy: -131.356 Base-Backbone interact. energy: -0.117 local terms energy: -167.532873 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -390.970181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.970181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.996048 (E_RNA) where: Base-Base interactions energy: -238.083 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.803 local terms energy: -163.109708 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 11.026 (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: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -359.130975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.130975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.905300 (E_RNA) where: Base-Base interactions energy: -203.030 where: short stacking energy: -94.590 Base-Backbone interact. energy: -0.592 local terms energy: -156.282539 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -17.564 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: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -335.074758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.074758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.572842 (E_RNA) where: Base-Base interactions energy: -207.484 where: short stacking energy: -79.047 Base-Backbone interact. energy: 0.311 local terms energy: -130.400075 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 2.498 (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: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -675.535102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.535102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.200732 (E_RNA) where: Base-Base interactions energy: -473.989 where: short stacking energy: -213.529 Base-Backbone interact. energy: 0.129 local terms energy: -202.340356 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -54.969 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -655.921607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.921607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.988110 (E_RNA) where: Base-Base interactions energy: -461.260 where: short stacking energy: -183.570 Base-Backbone interact. energy: -0.454 local terms energy: -194.273898 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -50.665 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: 252 Temperature: 1.000000 Total energy: -578.958201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.958201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.968959 (E_RNA) where: Base-Base interactions energy: -388.183 where: short stacking energy: -175.640 Base-Backbone interact. energy: -0.182 local terms energy: -190.603900 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -49.890 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: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -579.670839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.670839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.374647 (E_RNA) where: Base-Base interactions energy: -397.737 where: short stacking energy: -190.638 Base-Backbone interact. energy: -0.362 local terms energy: -192.275395 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: 10.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -580.873899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.873899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.437223 (E_RNA) where: Base-Base interactions energy: -402.386 where: short stacking energy: -176.841 Base-Backbone interact. energy: 1.690 local terms energy: -180.741646 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -523.205594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.205594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.232588 (E_RNA) where: Base-Base interactions energy: -360.025 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.044 local terms energy: -163.163374 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -447.992974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.992974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.691731 (E_RNA) where: Base-Base interactions energy: -280.172 where: short stacking energy: -134.246 Base-Backbone interact. energy: 0.289 local terms energy: -168.808556 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -401.869001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.869001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.323162 (E_RNA) where: Base-Base interactions energy: -251.876 where: short stacking energy: -109.666 Base-Backbone interact. energy: -0.867 local terms energy: -161.579974 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 12.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -352.438747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.438747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.762458 (E_RNA) where: Base-Base interactions energy: -209.280 where: short stacking energy: -102.507 Base-Backbone interact. energy: -0.647 local terms energy: -142.835872 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -20.457 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: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -377.973106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.973106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.179022 (E_RNA) where: Base-Base interactions energy: -224.419 where: short stacking energy: -105.320 Base-Backbone interact. energy: 0.638 local terms energy: -154.398061 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -669.933385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.933385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.191752 (E_RNA) where: Base-Base interactions energy: -461.977 where: short stacking energy: -214.053 Base-Backbone interact. energy: -2.057 local terms energy: -206.157731 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -53.541 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: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -666.962484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.962484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.125744 (E_RNA) where: Base-Base interactions energy: -481.094 where: short stacking energy: -194.285 Base-Backbone interact. energy: -1.239 local terms energy: -184.793183 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -568.011435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.011435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.384579 (E_RNA) where: Base-Base interactions energy: -384.632 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.308 local terms energy: -183.444930 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -617.292051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.292051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.334920 (E_RNA) where: Base-Base interactions energy: -436.435 where: short stacking energy: -184.012 Base-Backbone interact. energy: 0.119 local terms energy: -181.018382 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -51.880 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: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -584.158456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.158456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741187 (E_RNA) where: Base-Base interactions energy: -409.828 where: short stacking energy: -184.990 Base-Backbone interact. energy: -0.451 local terms energy: -183.462337 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: 9.583 (S_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: 253 Temperature: 1.150000 Total energy: -529.135182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.135182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.220245 (E_RNA) where: Base-Base interactions energy: -364.726 where: short stacking energy: -130.389 Base-Backbone interact. energy: -1.408 local terms energy: -163.085720 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -26.534 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -435.947946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.947946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.016563 (E_RNA) where: Base-Base interactions energy: -277.332 where: short stacking energy: -131.580 Base-Backbone interact. energy: 0.640 local terms energy: -159.324647 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -36.295 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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -381.723785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.723785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.784347 (E_RNA) where: Base-Base interactions energy: -238.249 where: short stacking energy: -125.000 Base-Backbone interact. energy: -0.690 local terms energy: -142.845216 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -24.562 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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -345.704469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.704469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.601113 (E_RNA) where: Base-Base interactions energy: -203.458 where: short stacking energy: -113.026 Base-Backbone interact. energy: -0.361 local terms energy: -152.782321 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 10.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -360.083782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.083782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.944590 (E_RNA) where: Base-Base interactions energy: -223.202 where: short stacking energy: -109.627 Base-Backbone interact. energy: 0.647 local terms energy: -138.389611 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -21.719 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: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -686.972023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.972023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.153804 (E_RNA) where: Base-Base interactions energy: -488.498 where: short stacking energy: -205.391 Base-Backbone interact. energy: -1.242 local terms energy: -197.413986 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -50.505 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: 254 Temperature: 0.950000 Total energy: -664.508865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.508865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.874930 (E_RNA) where: Base-Base interactions energy: -455.065 where: short stacking energy: -202.517 Base-Backbone interact. energy: 0.666 local terms energy: -210.476528 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -607.682479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.682479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.978448 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -181.960 Base-Backbone interact. energy: -0.368 local terms energy: -186.866197 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -564.421913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.546867 (E_RNA) where: Base-Base interactions energy: -381.614 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.054 local terms energy: -182.879485 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -41.480 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: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -581.010412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.010412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.358817 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -180.663 Base-Backbone interact. energy: -0.386 local terms energy: -186.403834 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 10.348 (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: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -550.650725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.650725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.960282 (E_RNA) where: Base-Base interactions energy: -387.606 where: short stacking energy: -161.437 Base-Backbone interact. energy: 0.032 local terms energy: -163.386663 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -35.619 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: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -432.860857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.860857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.606019 (E_RNA) where: Base-Base interactions energy: -281.419 where: short stacking energy: -133.865 Base-Backbone interact. energy: -0.245 local terms energy: -151.941811 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -30.226 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: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -403.183875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.183875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.300818 (E_RNA) where: Base-Base interactions energy: -254.810 where: short stacking energy: -113.801 Base-Backbone interact. energy: -0.026 local terms energy: -148.464836 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -22.689 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: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -381.037828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.037828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.595085 (E_RNA) where: Base-Base interactions energy: -239.923 where: short stacking energy: -108.583 Base-Backbone interact. energy: 1.444 local terms energy: -143.115460 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -314.901200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.901200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.950699 (E_RNA) where: Base-Base interactions energy: -188.834 where: short stacking energy: -99.450 Base-Backbone interact. energy: -1.183 local terms energy: -133.934084 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 9.049 (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: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -670.946089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.946089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.041032 (E_RNA) where: Base-Base interactions energy: -469.988 where: short stacking energy: -196.387 Base-Backbone interact. energy: 0.411 local terms energy: -201.464526 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -51.759 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -647.817666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.817666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.471227 (E_RNA) where: Base-Base interactions energy: -438.396 where: short stacking energy: -201.152 Base-Backbone interact. energy: -0.649 local terms energy: -209.426418 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -624.189574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.189574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.762168 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -187.389 Base-Backbone interact. energy: -0.431 local terms energy: -188.045164 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -631.412042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.412042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.354784 (E_RNA) where: Base-Base interactions energy: -441.490 where: short stacking energy: -200.843 Base-Backbone interact. energy: -0.472 local terms energy: -199.393207 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 9.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -555.642978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.642978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.642978 (E_RNA) where: Base-Base interactions energy: -382.397 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.623 local terms energy: -172.623273 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -43.078 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: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -579.270992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.270992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.588675 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -173.275 Base-Backbone interact. energy: 2.663 local terms energy: -161.204884 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -454.223749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.223749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.341823 (E_RNA) where: Base-Base interactions energy: -289.057 where: short stacking energy: -132.534 Base-Backbone interact. energy: 0.660 local terms energy: -165.945167 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -398.858609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.858609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.520596 (E_RNA) where: Base-Base interactions energy: -229.926 where: short stacking energy: -116.602 Base-Backbone interact. energy: -0.710 local terms energy: -168.885286 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -409.860086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.860086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.350024 (E_RNA) where: Base-Base interactions energy: -273.354 where: short stacking energy: -111.348 Base-Backbone interact. energy: -1.347 local terms energy: -135.649130 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -361.475959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.475959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.417380 (E_RNA) where: Base-Base interactions energy: -232.628 where: short stacking energy: -107.855 Base-Backbone interact. energy: -0.935 local terms energy: -136.854476 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -670.193781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.193781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.218361 (E_RNA) where: Base-Base interactions energy: -475.490 where: short stacking energy: -204.570 Base-Backbone interact. energy: 1.112 local terms energy: -195.840091 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -624.697093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.697093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.016203 (E_RNA) where: Base-Base interactions energy: -433.224 where: short stacking energy: -195.334 Base-Backbone interact. energy: -0.929 local terms energy: -190.862951 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -642.681507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.681507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.293556 (E_RNA) where: Base-Base interactions energy: -452.040 where: short stacking energy: -204.226 Base-Backbone interact. energy: -1.351 local terms energy: -189.902988 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -612.481229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.481229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.636191 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -193.909 Base-Backbone interact. energy: -0.178 local terms energy: -193.280443 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 10.155 (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: 256 Temperature: 1.100000 Total energy: -540.215124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.215124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.611935 (E_RNA) where: Base-Base interactions energy: -362.565 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.776 local terms energy: -177.270587 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -548.929265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.929265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.339414 (E_RNA) where: Base-Base interactions energy: -379.509 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.556 local terms energy: -169.274570 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -38.451 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: 256 Temperature: 1.200000 Total energy: -373.182732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.182732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.309154 (E_RNA) where: Base-Base interactions energy: -221.778 where: short stacking energy: -119.951 Base-Backbone interact. energy: 5.856 local terms energy: -157.387704 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -416.076920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.076920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.108904 (E_RNA) where: Base-Base interactions energy: -268.916 where: short stacking energy: -127.135 Base-Backbone interact. energy: 1.137 local terms energy: -148.330429 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -437.129150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.129150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.229944 (E_RNA) where: Base-Base interactions energy: -293.702 where: short stacking energy: -104.746 Base-Backbone interact. energy: -0.158 local terms energy: -143.369953 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -327.877814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.877814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.297687 (E_RNA) where: Base-Base interactions energy: -204.511 where: short stacking energy: -111.936 Base-Backbone interact. energy: -0.689 local terms energy: -133.097201 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -691.114939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.114939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.442180 (E_RNA) where: Base-Base interactions energy: -485.911 where: short stacking energy: -201.832 Base-Backbone interact. energy: 1.521 local terms energy: -207.052134 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -628.115209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.115209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.249390 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -186.975 Base-Backbone interact. energy: -2.141 local terms energy: -184.987243 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -44.734 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: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -600.283250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.283250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.310955 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -182.395 Base-Backbone interact. energy: 0.141 local terms energy: -184.842322 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -42.516 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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -603.163138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.163138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.557254 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -185.586 Base-Backbone interact. energy: -0.976 local terms energy: -184.628726 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 9.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -571.835597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.835597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.510368 (E_RNA) where: Base-Base interactions energy: -372.440 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.163 local terms energy: -199.907847 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -480.014577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.014577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.182821 (E_RNA) where: Base-Base interactions energy: -320.036 where: short stacking energy: -127.737 Base-Backbone interact. energy: -0.322 local terms energy: -159.825217 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -34.766 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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -415.052392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.052392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.261553 (E_RNA) where: Base-Base interactions energy: -268.385 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.761 local terms energy: -146.114710 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -483.146042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.146042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.613590 (E_RNA) where: Base-Base interactions energy: -328.888 where: short stacking energy: -142.143 Base-Backbone interact. energy: 0.505 local terms energy: -155.230723 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -33.140 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: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -415.047319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.047319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.673743 (E_RNA) where: Base-Base interactions energy: -244.482 where: short stacking energy: -120.532 Base-Backbone interact. energy: -0.493 local terms energy: -170.699414 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -319.112106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.112106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.620891 (E_RNA) where: Base-Base interactions energy: -203.582 where: short stacking energy: -86.906 Base-Backbone interact. energy: -0.508 local terms energy: -125.531126 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 10.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -679.295736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.295736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.500026 (E_RNA) where: Base-Base interactions energy: -487.244 where: short stacking energy: -204.069 Base-Backbone interact. energy: 2.393 local terms energy: -194.649528 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -53.538 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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -643.031829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.031829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.514527 (E_RNA) where: Base-Base interactions energy: -460.436 where: short stacking energy: -197.230 Base-Backbone interact. energy: -2.383 local terms energy: -180.695739 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -48.974 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: 258 Temperature: 1.000000 Total energy: -625.878188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.878188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.211105 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -187.732 Base-Backbone interact. energy: -0.442 local terms energy: -197.730373 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -614.032185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.032185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.074947 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -197.296 Base-Backbone interact. energy: 5.083 local terms energy: -198.592987 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -56.812 Dist. restrs. and SS energy: 10.043 (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: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -541.772687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.772687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.794467 (E_RNA) where: Base-Base interactions energy: -373.916 where: short stacking energy: -170.739 Base-Backbone interact. energy: 0.126 local terms energy: -168.004901 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -43.606 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: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -493.350232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.350232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.616957 (E_RNA) where: Base-Base interactions energy: -327.926 where: short stacking energy: -140.255 Base-Backbone interact. energy: -1.024 local terms energy: -164.667121 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -460.930340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.930340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.019200 (E_RNA) where: Base-Base interactions energy: -314.473 where: short stacking energy: -123.500 Base-Backbone interact. energy: -0.181 local terms energy: -146.365482 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -386.288478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.288478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.399127 (E_RNA) where: Base-Base interactions energy: -242.305 where: short stacking energy: -99.334 Base-Backbone interact. energy: 2.042 local terms energy: -146.136653 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -13.186 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: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -415.164824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.164824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.308285 (E_RNA) where: Base-Base interactions energy: -257.889 where: short stacking energy: -130.490 Base-Backbone interact. energy: 0.092 local terms energy: -157.510620 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -361.426760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.426760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.328825 (E_RNA) where: Base-Base interactions energy: -219.505 where: short stacking energy: -101.982 Base-Backbone interact. energy: -0.517 local terms energy: -150.307326 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 8.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -685.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.873500 (E_RNA) where: Base-Base interactions energy: -487.647 where: short stacking energy: -209.288 Base-Backbone interact. energy: -0.627 local terms energy: -197.599071 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -53.843 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: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -630.248260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.248260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.438745 (E_RNA) where: Base-Base interactions energy: -437.357 where: short stacking energy: -203.854 Base-Backbone interact. energy: 0.378 local terms energy: -193.459816 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -51.683 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: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -621.593984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.593984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.900635 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -188.203 Base-Backbone interact. energy: -1.133 local terms energy: -184.997042 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -603.432457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.432457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.177478 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -195.640 Base-Backbone interact. energy: 0.624 local terms energy: -179.467792 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 9.745 (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: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -536.312573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.312573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.472658 (E_RNA) where: Base-Base interactions energy: -361.939 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.659 local terms energy: -173.875010 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -519.473846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.473846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.678175 (E_RNA) where: Base-Base interactions energy: -339.644 where: short stacking energy: -153.908 Base-Backbone interact. energy: -1.001 local terms energy: -179.032233 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -38.203 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: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -463.629390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.629390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.782771 (E_RNA) where: Base-Base interactions energy: -316.843 where: short stacking energy: -124.957 Base-Backbone interact. energy: -1.797 local terms energy: -145.143087 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -27.725 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: 259 Temperature: 1.250000 Total energy: -428.402837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.402837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.536022 (E_RNA) where: Base-Base interactions energy: -273.874 where: short stacking energy: -114.526 Base-Backbone interact. energy: 0.983 local terms energy: -155.645335 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -32.501 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: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -384.964711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.964711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.134837 (E_RNA) where: Base-Base interactions energy: -244.877 where: short stacking energy: -122.886 Base-Backbone interact. energy: -0.320 local terms energy: -139.937113 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -365.905113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.905113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.032813 (E_RNA) where: Base-Base interactions energy: -238.451 where: short stacking energy: -104.523 Base-Backbone interact. energy: 0.077 local terms energy: -136.657943 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 9.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -678.156829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.156829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.202599 (E_RNA) where: Base-Base interactions energy: -467.742 where: short stacking energy: -189.470 Base-Backbone interact. energy: -1.504 local terms energy: -208.957362 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -51.105 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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -637.602651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.602651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.602651 (E_RNA) where: Base-Base interactions energy: -440.153 where: short stacking energy: -189.034 Base-Backbone interact. energy: -0.839 local terms energy: -196.611066 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -50.982 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: 260 Temperature: 1.000000 Total energy: -642.605086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.605086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.889119 (E_RNA) where: Base-Base interactions energy: -455.335 where: short stacking energy: -211.207 Base-Backbone interact. energy: -0.532 local terms energy: -197.022187 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 10.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -600.942080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.942080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.956754 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -175.430 Base-Backbone interact. energy: 0.237 local terms energy: -175.970221 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -44.848 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: 260 Temperature: 1.100000 Total energy: -541.000563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.000563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.455730 (E_RNA) where: Base-Base interactions energy: -354.552 where: short stacking energy: -161.051 Base-Backbone interact. energy: 2.596 local terms energy: -189.499011 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -529.964642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.964642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.720647 (E_RNA) where: Base-Base interactions energy: -370.553 where: short stacking energy: -153.625 Base-Backbone interact. energy: 0.161 local terms energy: -160.328481 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -485.841133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.841133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.066054 (E_RNA) where: Base-Base interactions energy: -329.919 where: short stacking energy: -123.174 Base-Backbone interact. energy: 0.654 local terms energy: -156.800681 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -28.928 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: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -427.086680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.086680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.241522 (E_RNA) where: Base-Base interactions energy: -282.034 where: short stacking energy: -119.817 Base-Backbone interact. energy: -0.591 local terms energy: -144.616719 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -20.218 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: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -417.824284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.824284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.224677 (E_RNA) where: Base-Base interactions energy: -263.568 where: short stacking energy: -111.631 Base-Backbone interact. energy: 0.073 local terms energy: -154.729856 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -383.311664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.311664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.086997 (E_RNA) where: Base-Base interactions energy: -249.819 where: short stacking energy: -105.398 Base-Backbone interact. energy: -0.399 local terms energy: -143.869016 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 10.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -683.815083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.815083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.840711 (E_RNA) where: Base-Base interactions energy: -478.281 where: short stacking energy: -205.327 Base-Backbone interact. energy: -1.636 local terms energy: -203.923876 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -48.683 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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -649.986585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.986585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.078253 (E_RNA) where: Base-Base interactions energy: -443.537 where: short stacking energy: -189.196 Base-Backbone interact. energy: -0.113 local terms energy: -206.428160 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -47.596 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: 261 Temperature: 1.000000 Total energy: -635.028662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.028662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.838619 (E_RNA) where: Base-Base interactions energy: -452.458 where: short stacking energy: -207.455 Base-Backbone interact. energy: 3.141 local terms energy: -195.521572 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -606.920599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.920599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.537936 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -174.534 Base-Backbone interact. energy: -0.039 local terms energy: -184.060050 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -530.858889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.858889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.121123 (E_RNA) where: Base-Base interactions energy: -350.410 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.868 local terms energy: -179.843197 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -35.990 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: 261 Temperature: 1.150000 Total energy: -506.139743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.139743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.507752 (E_RNA) where: Base-Base interactions energy: -343.271 where: short stacking energy: -137.455 Base-Backbone interact. energy: 0.589 local terms energy: -163.826177 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -460.535557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.535557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.098880 (E_RNA) where: Base-Base interactions energy: -313.537 where: short stacking energy: -133.844 Base-Backbone interact. energy: -1.153 local terms energy: -146.408777 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -24.139 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: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -416.932829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.932829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.002409 (E_RNA) where: Base-Base interactions energy: -257.126 where: short stacking energy: -115.489 Base-Backbone interact. energy: -0.206 local terms energy: -159.670236 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -405.673744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.673744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.689082 (E_RNA) where: Base-Base interactions energy: -263.227 where: short stacking energy: -127.858 Base-Backbone interact. energy: -2.293 local terms energy: -140.169082 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -296.074807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.074807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.898096 (E_RNA) where: Base-Base interactions energy: -204.485 where: short stacking energy: -89.846 Base-Backbone interact. energy: -1.106 local terms energy: -100.306620 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -9.436 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -675.499784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.499784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.620835 (E_RNA) where: Base-Base interactions energy: -466.304 where: short stacking energy: -191.694 Base-Backbone interact. energy: -1.153 local terms energy: -208.163830 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -632.301016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.301016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.597489 (E_RNA) where: Base-Base interactions energy: -428.137 where: short stacking energy: -181.243 Base-Backbone interact. energy: -0.586 local terms energy: -203.875109 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -47.628 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: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -621.415152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.415152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.092895 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -193.884 Base-Backbone interact. energy: 2.305 local terms energy: -202.771420 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -55.536 Dist. restrs. and SS energy: 9.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -605.105439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.105439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.237796 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -173.678 Base-Backbone interact. energy: -1.512 local terms energy: -180.987106 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -553.830992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.830992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.883928 (E_RNA) where: Base-Base interactions energy: -387.178 where: short stacking energy: -143.881 Base-Backbone interact. energy: -1.073 local terms energy: -165.633131 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -38.626 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: 262 Temperature: 1.150000 Total energy: -527.094462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.094462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.298423 (E_RNA) where: Base-Base interactions energy: -354.239 where: short stacking energy: -139.666 Base-Backbone interact. energy: -1.835 local terms energy: -171.225011 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -35.300 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: 262 Temperature: 1.200000 Total energy: -407.721452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.721452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.280817 (E_RNA) where: Base-Base interactions energy: -249.589 where: short stacking energy: -128.255 Base-Backbone interact. energy: -0.271 local terms energy: -158.420846 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -432.601922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.601922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.029593 (E_RNA) where: Base-Base interactions energy: -283.688 where: short stacking energy: -110.349 Base-Backbone interact. energy: -2.548 local terms energy: -146.793874 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -18.587 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: 262 Temperature: 1.300000 Total energy: -405.785863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.785863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.899297 (E_RNA) where: Base-Base interactions energy: -255.920 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.900 local terms energy: -149.078779 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -314.010537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.010537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.986850 (E_RNA) where: Base-Base interactions energy: -194.962 where: short stacking energy: -99.622 Base-Backbone interact. energy: 1.395 local terms energy: -131.419885 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 10.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -680.878481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.878481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.891147 (E_RNA) where: Base-Base interactions energy: -477.942 where: short stacking energy: -195.559 Base-Backbone interact. energy: -1.205 local terms energy: -201.743642 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -50.461 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: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -639.799400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.799400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.506408 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -206.330 Base-Backbone interact. energy: -1.335 local terms energy: -196.357997 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -54.002 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: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -619.610291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.610291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.292565 (E_RNA) where: Base-Base interactions energy: -436.080 where: short stacking energy: -196.904 Base-Backbone interact. energy: 0.010 local terms energy: -192.222779 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -600.709343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.709343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.043351 (E_RNA) where: Base-Base interactions energy: -421.425 where: short stacking energy: -173.235 Base-Backbone interact. energy: -0.907 local terms energy: -178.711285 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -33.481 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -546.682582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.682582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.825618 (E_RNA) where: Base-Base interactions energy: -371.354 where: short stacking energy: -161.278 Base-Backbone interact. energy: 0.273 local terms energy: -175.743971 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -42.283 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: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -524.736218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.736218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.885922 (E_RNA) where: Base-Base interactions energy: -355.643 where: short stacking energy: -147.135 Base-Backbone interact. energy: 1.072 local terms energy: -170.315416 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -30.695 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: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -437.900544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.900544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.430917 (E_RNA) where: Base-Base interactions energy: -267.664 where: short stacking energy: -142.231 Base-Backbone interact. energy: -0.094 local terms energy: -170.672220 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -467.905594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.905594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.198251 (E_RNA) where: Base-Base interactions energy: -304.537 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.681 local terms energy: -162.980546 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -31.647 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: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -393.881513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.881513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.986110 (E_RNA) where: Base-Base interactions energy: -263.979 where: short stacking energy: -114.769 Base-Backbone interact. energy: 0.173 local terms energy: -130.179540 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -22.584 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: 263 Temperature: 1.350000 Total energy: -317.225246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.225246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.324521 (E_RNA) where: Base-Base interactions energy: -192.236 where: short stacking energy: -93.681 Base-Backbone interact. energy: -0.016 local terms energy: -133.072034 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 8.099 (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: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -659.092394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.092394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.718996 (E_RNA) where: Base-Base interactions energy: -465.173 where: short stacking energy: -183.920 Base-Backbone interact. energy: -0.761 local terms energy: -193.784942 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -641.547032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.547032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.875583 (E_RNA) where: Base-Base interactions energy: -438.963 where: short stacking energy: -200.290 Base-Backbone interact. energy: 1.964 local terms energy: -204.876396 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -53.891 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -629.245912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.245912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.519502 (E_RNA) where: Base-Base interactions energy: -444.778 where: short stacking energy: -174.698 Base-Backbone interact. energy: -1.165 local terms energy: -183.576898 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -603.463715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.463715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.329167 (E_RNA) where: Base-Base interactions energy: -419.286 where: short stacking energy: -195.790 Base-Backbone interact. energy: -1.161 local terms energy: -192.882253 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 9.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -533.272117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.272117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.355491 (E_RNA) where: Base-Base interactions energy: -366.027 where: short stacking energy: -154.312 Base-Backbone interact. energy: 1.895 local terms energy: -169.222957 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -36.233 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: 264 Temperature: 1.150000 Total energy: -535.891183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.891183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.174162 (E_RNA) where: Base-Base interactions energy: -368.318 where: short stacking energy: -165.598 Base-Backbone interact. energy: 1.101 local terms energy: -168.956693 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -458.209711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.209711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.414531 (E_RNA) where: Base-Base interactions energy: -296.660 where: short stacking energy: -127.306 Base-Backbone interact. energy: -0.585 local terms energy: -161.170212 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -27.653 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: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -405.057036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.057036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.183677 (E_RNA) where: Base-Base interactions energy: -250.643 where: short stacking energy: -121.001 Base-Backbone interact. energy: -0.093 local terms energy: -154.447361 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -380.371377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.371377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.645165 (E_RNA) where: Base-Base interactions energy: -243.008 where: short stacking energy: -119.020 Base-Backbone interact. energy: 0.334 local terms energy: -137.970557 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -24.116 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: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -318.677691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.677691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.553073 (E_RNA) where: Base-Base interactions energy: -194.076 where: short stacking energy: -81.308 Base-Backbone interact. energy: -0.367 local terms energy: -131.110215 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -682.973872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.973872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.179507 (E_RNA) where: Base-Base interactions energy: -475.618 where: short stacking energy: -209.135 Base-Backbone interact. energy: 0.809 local terms energy: -208.370082 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -626.759134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.759134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.918167 (E_RNA) where: Base-Base interactions energy: -443.208 where: short stacking energy: -177.243 Base-Backbone interact. energy: -0.953 local terms energy: -182.757686 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -617.907899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.907899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.016780 (E_RNA) where: Base-Base interactions energy: -416.627 where: short stacking energy: -186.167 Base-Backbone interact. energy: -0.471 local terms energy: -200.918674 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -52.676 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -614.747703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.747703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.926157 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -194.476 Base-Backbone interact. energy: -1.086 local terms energy: -185.381017 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -528.320798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.320798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.841801 (E_RNA) where: Base-Base interactions energy: -361.993 where: short stacking energy: -156.053 Base-Backbone interact. energy: -1.021 local terms energy: -165.827480 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -518.273920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.273920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.987356 (E_RNA) where: Base-Base interactions energy: -340.867 where: short stacking energy: -144.677 Base-Backbone interact. energy: 0.646 local terms energy: -178.766650 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -34.904 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: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -491.664734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.664734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.093709 (E_RNA) where: Base-Base interactions energy: -307.582 where: short stacking energy: -138.607 Base-Backbone interact. energy: -1.244 local terms energy: -183.267135 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -429.078344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.078344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.782951 (E_RNA) where: Base-Base interactions energy: -277.862 where: short stacking energy: -129.807 Base-Backbone interact. energy: -0.565 local terms energy: -151.356148 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -376.581997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.581997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.747610 (E_RNA) where: Base-Base interactions energy: -243.099 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.709 local terms energy: -132.940077 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -20.600 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: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -346.123473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.123473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.306795 (E_RNA) where: Base-Base interactions energy: -214.281 where: short stacking energy: -91.745 Base-Backbone interact. energy: -0.893 local terms energy: -138.132538 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 7.183 (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: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -667.072988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.072988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.131626 (E_RNA) where: Base-Base interactions energy: -464.862 where: short stacking energy: -202.675 Base-Backbone interact. energy: 1.447 local terms energy: -203.716312 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -51.543 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: 266 Temperature: 0.950000 Total energy: -645.716463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.716463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.609218 (E_RNA) where: Base-Base interactions energy: -442.794 where: short stacking energy: -170.198 Base-Backbone interact. energy: -2.607 local terms energy: -201.208253 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -635.228995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.228995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.321507 (E_RNA) where: Base-Base interactions energy: -444.185 where: short stacking energy: -195.773 Base-Backbone interact. energy: -0.194 local terms energy: -200.943299 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 10.093 (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: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -602.499908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.499908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.551501 (E_RNA) where: Base-Base interactions energy: -416.310 where: short stacking energy: -174.730 Base-Backbone interact. energy: -1.130 local terms energy: -185.111563 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -46.266 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: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -530.986315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.986315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.069622 (E_RNA) where: Base-Base interactions energy: -363.478 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.639 local terms energy: -166.952766 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -34.190 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: 266 Temperature: 1.150000 Total energy: -535.205731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.205731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.515413 (E_RNA) where: Base-Base interactions energy: -364.437 where: short stacking energy: -150.529 Base-Backbone interact. energy: 0.260 local terms energy: -171.338572 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -37.327 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: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -451.125041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.125041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.163123 (E_RNA) where: Base-Base interactions energy: -297.097 where: short stacking energy: -131.301 Base-Backbone interact. energy: 0.526 local terms energy: -154.591973 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -31.309 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: 266 Temperature: 1.250000 Total energy: -409.248483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.248483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.363964 (E_RNA) where: Base-Base interactions energy: -259.952 where: short stacking energy: -116.333 Base-Backbone interact. energy: -0.806 local terms energy: -148.605956 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -355.900036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.900036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.935425 (E_RNA) where: Base-Base interactions energy: -198.432 where: short stacking energy: -86.740 Base-Backbone interact. energy: -2.434 local terms energy: -155.068944 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -20.488 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: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -344.107025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.107025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.775322 (E_RNA) where: Base-Base interactions energy: -222.986 where: short stacking energy: -93.725 Base-Backbone interact. energy: -2.015 local terms energy: -126.774344 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -664.717999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.717999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.740055 (E_RNA) where: Base-Base interactions energy: -471.543 where: short stacking energy: -201.830 Base-Backbone interact. energy: -0.399 local terms energy: -192.797710 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -623.013590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.013590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.866906 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -183.300 Base-Backbone interact. energy: -0.511 local terms energy: -209.685754 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -630.899432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.899432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.169918 (E_RNA) where: Base-Base interactions energy: -441.273 where: short stacking energy: -179.005 Base-Backbone interact. energy: -1.300 local terms energy: -188.597004 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -566.687107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.687107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.898754 (E_RNA) where: Base-Base interactions energy: -414.984 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.768 local terms energy: -151.146686 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -581.612754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.612754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.765479 (E_RNA) where: Base-Base interactions energy: -396.151 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.530 local terms energy: -185.084630 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -43.888 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: 267 Temperature: 1.150000 Total energy: -531.864472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.864472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.155431 (E_RNA) where: Base-Base interactions energy: -348.777 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.291 local terms energy: -183.087369 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -463.087239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.087239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.300508 (E_RNA) where: Base-Base interactions energy: -291.500 where: short stacking energy: -126.885 Base-Backbone interact. energy: 0.059 local terms energy: -171.859886 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -414.578126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.578126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.957263 (E_RNA) where: Base-Base interactions energy: -265.881 where: short stacking energy: -145.065 Base-Backbone interact. energy: -0.599 local terms energy: -148.477663 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -377.533460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.533460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.004950 (E_RNA) where: Base-Base interactions energy: -240.595 where: short stacking energy: -112.540 Base-Backbone interact. energy: -0.866 local terms energy: -136.543826 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -353.785692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.785692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.826112 (E_RNA) where: Base-Base interactions energy: -221.679 where: short stacking energy: -88.907 Base-Backbone interact. energy: -1.154 local terms energy: -138.993706 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -11.111 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -659.733141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.733141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.064346 (E_RNA) where: Base-Base interactions energy: -453.642 where: short stacking energy: -185.170 Base-Backbone interact. energy: 0.243 local terms energy: -206.665966 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -626.323002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.323002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.882918 (E_RNA) where: Base-Base interactions energy: -442.794 where: short stacking energy: -187.082 Base-Backbone interact. energy: -0.525 local terms energy: -193.564326 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: 10.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -631.646663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.646663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.145757 (E_RNA) where: Base-Base interactions energy: -452.254 where: short stacking energy: -187.296 Base-Backbone interact. energy: -0.919 local terms energy: -178.973142 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -49.998 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: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -548.232456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.232456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.423888 (E_RNA) where: Base-Base interactions energy: -379.427 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.622 local terms energy: -168.374698 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -558.950609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.950609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.138986 (E_RNA) where: Base-Base interactions energy: -391.986 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.749 local terms energy: -166.403617 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -34.287 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: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -506.109483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.109483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.314216 (E_RNA) where: Base-Base interactions energy: -334.747 where: short stacking energy: -150.904 Base-Backbone interact. energy: -0.429 local terms energy: -171.138733 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -464.838690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.838690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.322453 (E_RNA) where: Base-Base interactions energy: -306.909 where: short stacking energy: -133.433 Base-Backbone interact. energy: -0.329 local terms energy: -158.084067 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -32.562 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -415.131035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.131035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.467561 (E_RNA) where: Base-Base interactions energy: -255.126 where: short stacking energy: -134.853 Base-Backbone interact. energy: 2.561 local terms energy: -162.902262 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -407.157261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.157261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.479218 (E_RNA) where: Base-Base interactions energy: -275.896 where: short stacking energy: -123.627 Base-Backbone interact. energy: -0.817 local terms energy: -137.766995 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -366.317119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.317119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.062997 (E_RNA) where: Base-Base interactions energy: -210.346 where: short stacking energy: -100.048 Base-Backbone interact. energy: 0.613 local terms energy: -157.330244 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -655.572158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.572158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.843960 (E_RNA) where: Base-Base interactions energy: -464.304 where: short stacking energy: -190.374 Base-Backbone interact. energy: -1.279 local terms energy: -190.261024 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -638.153881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.153881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.666125 (E_RNA) where: Base-Base interactions energy: -443.851 where: short stacking energy: -183.666 Base-Backbone interact. energy: -3.079 local terms energy: -191.736289 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -629.510659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.510659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.837954 (E_RNA) where: Base-Base interactions energy: -439.069 where: short stacking energy: -184.807 Base-Backbone interact. energy: -1.170 local terms energy: -199.598821 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -55.196 Dist. restrs. and SS energy: 10.327 (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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -564.735274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.735274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.821898 (E_RNA) where: Base-Base interactions energy: -378.080 where: short stacking energy: -169.772 Base-Backbone interact. energy: 0.268 local terms energy: -187.009960 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -514.401620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.401620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.770144 (E_RNA) where: Base-Base interactions energy: -349.002 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.702 local terms energy: -165.066080 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -524.655463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.655463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.828225 (E_RNA) where: Base-Base interactions energy: -355.870 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.564 local terms energy: -168.393656 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -30.769 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: 269 Temperature: 1.200000 Total energy: -476.649302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.649302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.945562 (E_RNA) where: Base-Base interactions energy: -326.217 where: short stacking energy: -143.956 Base-Backbone interact. energy: 1.133 local terms energy: -151.861983 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -421.894168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.894168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.922330 (E_RNA) where: Base-Base interactions energy: -292.792 where: short stacking energy: -131.787 Base-Backbone interact. energy: 2.381 local terms energy: -140.511160 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 9.028 (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: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -389.555586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.555586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.908633 (E_RNA) where: Base-Base interactions energy: -255.226 where: short stacking energy: -119.787 Base-Backbone interact. energy: -0.522 local terms energy: -134.160695 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -335.882308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.882308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.980232 (E_RNA) where: Base-Base interactions energy: -201.954 where: short stacking energy: -95.955 Base-Backbone interact. energy: 0.092 local terms energy: -134.118543 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -19.386 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: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -666.993825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.993825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.642459 (E_RNA) where: Base-Base interactions energy: -468.544 where: short stacking energy: -191.419 Base-Backbone interact. energy: -1.381 local terms energy: -197.717914 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -644.264730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.264730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.599445 (E_RNA) where: Base-Base interactions energy: -465.747 where: short stacking energy: -191.257 Base-Backbone interact. energy: 1.520 local terms energy: -180.372546 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -636.307015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.307015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.089457 (E_RNA) where: Base-Base interactions energy: -434.680 where: short stacking energy: -188.073 Base-Backbone interact. energy: 1.533 local terms energy: -212.943001 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 9.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -581.876742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.876742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103761 (E_RNA) where: Base-Base interactions energy: -398.975 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.595 local terms energy: -182.533511 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -581.024927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.024927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.360529 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -177.510 Base-Backbone interact. energy: -1.076 local terms energy: -173.852095 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -41.529 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: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -519.421810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.421810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.281631 (E_RNA) where: Base-Base interactions energy: -357.872 where: short stacking energy: -150.226 Base-Backbone interact. energy: -0.419 local terms energy: -161.990797 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -439.323733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.323733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.373130 (E_RNA) where: Base-Base interactions energy: -283.970 where: short stacking energy: -137.766 Base-Backbone interact. energy: -0.373 local terms energy: -155.030014 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -28.939 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: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -419.736586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.736586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.124699 (E_RNA) where: Base-Base interactions energy: -271.744 where: short stacking energy: -115.403 Base-Backbone interact. energy: 0.263 local terms energy: -161.644200 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 13.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -404.460127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.460127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.404084 (E_RNA) where: Base-Base interactions energy: -249.018 where: short stacking energy: -129.438 Base-Backbone interact. energy: -0.681 local terms energy: -155.704971 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -377.218302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.218302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.829233 (E_RNA) where: Base-Base interactions energy: -240.084 where: short stacking energy: -136.025 Base-Backbone interact. energy: 0.891 local terms energy: -138.635979 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -663.457939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.457939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.807405 (E_RNA) where: Base-Base interactions energy: -466.356 where: short stacking energy: -194.095 Base-Backbone interact. energy: -1.083 local terms energy: -196.368454 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -46.755 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: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -658.642810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.642810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.338858 (E_RNA) where: Base-Base interactions energy: -447.468 where: short stacking energy: -184.751 Base-Backbone interact. energy: -1.596 local terms energy: -210.274920 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -55.162 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: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -623.578766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.578766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.097939 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -188.756 Base-Backbone interact. energy: -0.598 local terms energy: -201.501556 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: 9.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -588.115714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.115714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419512 (E_RNA) where: Base-Base interactions energy: -394.612 where: short stacking energy: -174.757 Base-Backbone interact. energy: -0.409 local terms energy: -193.398525 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -613.451352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.451352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.283727 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -176.653 Base-Backbone interact. energy: -0.494 local terms energy: -188.259640 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -501.304477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.304477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.741465 (E_RNA) where: Base-Base interactions energy: -339.730 where: short stacking energy: -140.532 Base-Backbone interact. energy: -2.131 local terms energy: -159.880883 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -447.406961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.406961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.877951 (E_RNA) where: Base-Base interactions energy: -297.733 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.248 local terms energy: -149.897006 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -454.786283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.786283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.268235 (E_RNA) where: Base-Base interactions energy: -288.564 where: short stacking energy: -129.610 Base-Backbone interact. energy: -0.514 local terms energy: -166.190253 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -367.236327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.236327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.046602 (E_RNA) where: Base-Base interactions energy: -241.669 where: short stacking energy: -98.807 Base-Backbone interact. energy: 3.008 local terms energy: -137.385640 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 8.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -343.335934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.335934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.864414 (E_RNA) where: Base-Base interactions energy: -218.605 where: short stacking energy: -102.005 Base-Backbone interact. energy: -0.573 local terms energy: -124.686130 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -22.052 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: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -658.017782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.017782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.345449 (E_RNA) where: Base-Base interactions energy: -456.988 where: short stacking energy: -186.382 Base-Backbone interact. energy: -0.677 local terms energy: -200.680505 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -43.791 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: 272 Temperature: 0.950000 Total energy: -652.387090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.387090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.175949 (E_RNA) where: Base-Base interactions energy: -457.338 where: short stacking energy: -189.812 Base-Backbone interact. energy: -0.440 local terms energy: -195.398029 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -623.836281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.836281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.708183 (E_RNA) where: Base-Base interactions energy: -435.321 where: short stacking energy: -199.228 Base-Backbone interact. energy: -1.746 local terms energy: -196.641921 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -54.860 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. 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: -585.193125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.193125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.420812 (E_RNA) where: Base-Base interactions energy: -403.666 where: short stacking energy: -179.097 Base-Backbone interact. energy: -0.114 local terms energy: -181.640810 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -38.547 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: 272 Temperature: 1.100000 Total energy: -594.266258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.266258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.532764 (E_RNA) where: Base-Base interactions energy: -426.226 where: short stacking energy: -177.328 Base-Backbone interact. energy: -0.214 local terms energy: -168.093110 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -47.460 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: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -489.963602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.963602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.481413 (E_RNA) where: Base-Base interactions energy: -330.455 where: short stacking energy: -135.229 Base-Backbone interact. energy: 5.113 local terms energy: -165.139525 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -452.831912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.831912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.008089 (E_RNA) where: Base-Base interactions energy: -294.169 where: short stacking energy: -132.229 Base-Backbone interact. energy: -0.198 local terms energy: -158.641393 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -34.840 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: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -413.123659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.123659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.238175 (E_RNA) where: Base-Base interactions energy: -262.887 where: short stacking energy: -125.080 Base-Backbone interact. energy: -1.350 local terms energy: -149.001710 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -344.298595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.298595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.979677 (E_RNA) where: Base-Base interactions energy: -215.094 where: short stacking energy: -108.411 Base-Backbone interact. energy: -0.457 local terms energy: -129.428649 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -345.074897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.074897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.804656 (E_RNA) where: Base-Base interactions energy: -236.103 where: short stacking energy: -89.641 Base-Backbone interact. energy: 3.765 local terms energy: -119.466276 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 6.730 (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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -654.176757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.176757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.391730 (E_RNA) where: Base-Base interactions energy: -463.339 where: short stacking energy: -201.792 Base-Backbone interact. energy: -0.839 local terms energy: -190.213876 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -48.320 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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -629.445200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.445200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.116285 (E_RNA) where: Base-Base interactions energy: -447.167 where: short stacking energy: -183.346 Base-Backbone interact. energy: -0.796 local terms energy: -182.152628 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -633.471168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.471168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.209832 (E_RNA) where: Base-Base interactions energy: -444.913 where: short stacking energy: -191.254 Base-Backbone interact. energy: -0.782 local terms energy: -197.515087 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 9.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -580.795393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.795393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.078712 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.871 local terms energy: -182.033639 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -588.929570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.929570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.503453 (E_RNA) where: Base-Base interactions energy: -395.179 where: short stacking energy: -178.586 Base-Backbone interact. energy: -0.256 local terms energy: -194.067672 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -502.727826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.727826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.984920 (E_RNA) where: Base-Base interactions energy: -339.144 where: short stacking energy: -143.830 Base-Backbone interact. energy: -0.925 local terms energy: -162.915404 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -31.386 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -456.821714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.821714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.324241 (E_RNA) where: Base-Base interactions energy: -289.731 where: short stacking energy: -141.836 Base-Backbone interact. energy: 1.871 local terms energy: -169.464550 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -358.823468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.823468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.584514 (E_RNA) where: Base-Base interactions energy: -213.109 where: short stacking energy: -102.140 Base-Backbone interact. energy: 0.139 local terms energy: -146.614734 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -410.511339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.511339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.707872 (E_RNA) where: Base-Base interactions energy: -269.438 where: short stacking energy: -103.963 Base-Backbone interact. energy: 1.371 local terms energy: -142.640779 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -19.393 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: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -358.106913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.106913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.139089 (E_RNA) where: Base-Base interactions energy: -231.535 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.518 local terms energy: -133.085981 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 7.032 (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: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -652.845796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.845796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.966708 (E_RNA) where: Base-Base interactions energy: -462.593 where: short stacking energy: -196.759 Base-Backbone interact. energy: -0.308 local terms energy: -190.065249 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -632.687780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.687780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.687780 (E_RNA) where: Base-Base interactions energy: -445.606 where: short stacking energy: -178.522 Base-Backbone interact. energy: 1.488 local terms energy: -188.569425 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -46.683 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: 274 Temperature: 1.000000 Total energy: -631.648333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.648333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.718939 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -195.206 Base-Backbone interact. energy: -0.722 local terms energy: -209.866219 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -554.560000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.560000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.901550 (E_RNA) where: Base-Base interactions energy: -374.267 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.588 local terms energy: -180.046621 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -594.454595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.454595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.612260 (E_RNA) where: Base-Base interactions energy: -401.157 where: short stacking energy: -161.969 Base-Backbone interact. energy: -1.422 local terms energy: -192.033577 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -513.482333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.482333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.839250 (E_RNA) where: Base-Base interactions energy: -354.890 where: short stacking energy: -154.373 Base-Backbone interact. energy: -1.003 local terms energy: -157.945628 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -27.892 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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -444.124694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.124694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.223688 (E_RNA) where: Base-Base interactions energy: -296.902 where: short stacking energy: -140.805 Base-Backbone interact. energy: 3.364 local terms energy: -151.685270 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -369.363721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.363721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.660250 (E_RNA) where: Base-Base interactions energy: -216.254 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.203 local terms energy: -153.203861 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -22.635 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: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -413.268728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.268728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.361756 (E_RNA) where: Base-Base interactions energy: -279.729 where: short stacking energy: -109.539 Base-Backbone interact. energy: -0.678 local terms energy: -132.954685 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -360.627788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.627788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.526380 (E_RNA) where: Base-Base interactions energy: -247.054 where: short stacking energy: -102.158 Base-Backbone interact. energy: 5.608 local terms energy: -126.080272 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -658.873751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.873751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.088934 (E_RNA) where: Base-Base interactions energy: -466.751 where: short stacking energy: -194.800 Base-Backbone interact. energy: -0.883 local terms energy: -191.454929 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -51.188 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: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -648.309342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.309342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.376667 (E_RNA) where: Base-Base interactions energy: -447.271 where: short stacking energy: -182.934 Base-Backbone interact. energy: -1.887 local terms energy: -209.218096 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 10.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -625.170345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.170345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.228786 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -186.060 Base-Backbone interact. energy: 2.870 local terms energy: -189.631640 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -591.596624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.596624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.909309 (E_RNA) where: Base-Base interactions energy: -395.712 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.009 local terms energy: -197.189028 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -530.680179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.680179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.044652 (E_RNA) where: Base-Base interactions energy: -360.032 where: short stacking energy: -148.144 Base-Backbone interact. energy: 0.118 local terms energy: -171.131023 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -33.254 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: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -503.556025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.556025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.646323 (E_RNA) where: Base-Base interactions energy: -347.942 where: short stacking energy: -138.780 Base-Backbone interact. energy: -0.654 local terms energy: -155.050410 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -439.691767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.691767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.060671 (E_RNA) where: Base-Base interactions energy: -294.823 where: short stacking energy: -148.389 Base-Backbone interact. energy: -0.166 local terms energy: -145.071377 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -462.400620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.400620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.749871 (E_RNA) where: Base-Base interactions energy: -328.919 where: short stacking energy: -127.677 Base-Backbone interact. energy: -1.064 local terms energy: -132.767458 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -24.174 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: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -391.246660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.246660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.091205 (E_RNA) where: Base-Base interactions energy: -226.857 where: short stacking energy: -123.322 Base-Backbone interact. energy: 0.181 local terms energy: -165.415509 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -351.681374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.681374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.814657 (E_RNA) where: Base-Base interactions energy: -248.443 where: short stacking energy: -108.201 Base-Backbone interact. energy: 0.030 local terms energy: -110.402252 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 7.133 (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: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -665.753045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.753045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.376520 (E_RNA) where: Base-Base interactions energy: -455.350 where: short stacking energy: -198.204 Base-Backbone interact. energy: -0.621 local terms energy: -219.405251 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: 9.623 (S_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: 276 Temperature: 0.950000 Total energy: -638.599436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.599436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.710374 (E_RNA) where: Base-Base interactions energy: -458.330 where: short stacking energy: -195.964 Base-Backbone interact. energy: -0.929 local terms energy: -179.451739 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -609.571804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.571804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.963526 (E_RNA) where: Base-Base interactions energy: -416.356 where: short stacking energy: -187.852 Base-Backbone interact. energy: -0.786 local terms energy: -192.820889 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -613.670937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.670937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.686515 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -178.474 Base-Backbone interact. energy: -0.941 local terms energy: -174.898800 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -43.494 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: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -520.554952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.554952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.629123 (E_RNA) where: Base-Base interactions energy: -349.404 where: short stacking energy: -142.015 Base-Backbone interact. energy: -0.929 local terms energy: -170.296442 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -26.919 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: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -533.766741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.766741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.791564 (E_RNA) where: Base-Base interactions energy: -357.883 where: short stacking energy: -149.095 Base-Backbone interact. energy: -1.304 local terms energy: -174.604768 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -488.144623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.144623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.983375 (E_RNA) where: Base-Base interactions energy: -322.328 where: short stacking energy: -132.795 Base-Backbone interact. energy: 0.144 local terms energy: -166.799881 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -34.379 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: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -471.174442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.174442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.391687 (E_RNA) where: Base-Base interactions energy: -301.923 where: short stacking energy: -126.567 Base-Backbone interact. energy: 0.480 local terms energy: -169.948490 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -27.261 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: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -316.497314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.497314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.780340 (E_RNA) where: Base-Base interactions energy: -206.324 where: short stacking energy: -93.739 Base-Backbone interact. energy: 0.231 local terms energy: -118.687097 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 8.283 (S_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: 276 Temperature: 1.350000 Total energy: -364.345954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.345954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.361289 (E_RNA) where: Base-Base interactions energy: -227.020 where: short stacking energy: -121.810 Base-Backbone interact. energy: -0.995 local terms energy: -136.346076 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -25.886 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: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -651.237697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.237697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.958569 (E_RNA) where: Base-Base interactions energy: -453.667 where: short stacking energy: -198.983 Base-Backbone interact. energy: -1.580 local terms energy: -206.711433 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -614.196930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.196930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.551784 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -185.224 Base-Backbone interact. energy: -0.461 local terms energy: -187.521870 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -45.936 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: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -618.633730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.633730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.989140 (E_RNA) where: Base-Base interactions energy: -429.704 where: short stacking energy: -181.716 Base-Backbone interact. energy: -0.400 local terms energy: -188.884484 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -43.398 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: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -626.501528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.501528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.905727 (E_RNA) where: Base-Base interactions energy: -431.977 where: short stacking energy: -177.153 Base-Backbone interact. energy: 1.360 local terms energy: -196.288358 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -39.340 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: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -525.707137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.707137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.898375 (E_RNA) where: Base-Base interactions energy: -361.834 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.387 local terms energy: -163.677763 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -35.989 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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -494.194711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.194711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.441894 (E_RNA) where: Base-Base interactions energy: -327.548 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.594 local terms energy: -166.300518 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -42.385 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -522.417046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.417046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.505502 (E_RNA) where: Base-Base interactions energy: -357.865 where: short stacking energy: -145.084 Base-Backbone interact. energy: 1.599 local terms energy: -166.239438 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -32.691 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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -482.734712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.734712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.865401 (E_RNA) where: Base-Base interactions energy: -328.486 where: short stacking energy: -136.885 Base-Backbone interact. energy: 1.293 local terms energy: -155.672587 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -34.300 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: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -309.283243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.283243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.216399 (E_RNA) where: Base-Base interactions energy: -176.523 where: short stacking energy: -104.829 Base-Backbone interact. energy: 1.024 local terms energy: -142.717891 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -350.288897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.288897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.887868 (E_RNA) where: Base-Base interactions energy: -230.653 where: short stacking energy: -118.454 Base-Backbone interact. energy: 0.431 local terms energy: -120.666182 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -659.223260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.223260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.415749 (E_RNA) where: Base-Base interactions energy: -451.589 where: short stacking energy: -202.518 Base-Backbone interact. energy: 1.015 local terms energy: -208.841912 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -55.551 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -642.466822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.466822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.592943 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -203.351 Base-Backbone interact. energy: -1.191 local terms energy: -208.458742 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -58.750 Dist. restrs. and SS energy: 10.126 (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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -621.586519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.586519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.907272 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -176.705 Base-Backbone interact. energy: -0.897 local terms energy: -191.466798 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -611.987657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.987657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.478008 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -180.715 Base-Backbone interact. energy: -0.736 local terms energy: -170.446591 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -497.322766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.322766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.520832 (E_RNA) where: Base-Base interactions energy: -323.106 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.533 local terms energy: -173.882112 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -45.251 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: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -506.704166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.704166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.072968 (E_RNA) where: Base-Base interactions energy: -339.316 where: short stacking energy: -140.090 Base-Backbone interact. energy: 0.771 local terms energy: -168.528733 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -31.868 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: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -498.757019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.757019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.419888 (E_RNA) where: Base-Base interactions energy: -340.685 where: short stacking energy: -139.021 Base-Backbone interact. energy: 1.449 local terms energy: -160.184230 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -32.199 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: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -457.736593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.736593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.983805 (E_RNA) where: Base-Base interactions energy: -308.096 where: short stacking energy: -128.918 Base-Backbone interact. energy: -1.112 local terms energy: -148.775603 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -24.367 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: 278 Temperature: 1.300000 Total energy: -350.291331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.291331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.512328 (E_RNA) where: Base-Base interactions energy: -225.270 where: short stacking energy: -127.697 Base-Backbone interact. energy: 4.810 local terms energy: -138.052081 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 8.221 (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: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -343.786891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.786891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.967264 (E_RNA) where: Base-Base interactions energy: -203.642 where: short stacking energy: -100.134 Base-Backbone interact. energy: -0.468 local terms energy: -139.857901 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -666.703348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.703348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.175065 (E_RNA) where: Base-Base interactions energy: -460.992 where: short stacking energy: -195.502 Base-Backbone interact. energy: -0.653 local terms energy: -205.530423 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -643.250749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.250749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.701149 (E_RNA) where: Base-Base interactions energy: -457.987 where: short stacking energy: -188.606 Base-Backbone interact. energy: -0.781 local terms energy: -184.933036 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -43.518 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: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -636.163404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.163404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.044581 (E_RNA) where: Base-Base interactions energy: -455.951 where: short stacking energy: -207.190 Base-Backbone interact. energy: -0.882 local terms energy: -189.212205 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: 9.881 (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: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -601.439687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.439687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.845957 (E_RNA) where: Base-Base interactions energy: -413.400 where: short stacking energy: -177.603 Base-Backbone interact. energy: -0.947 local terms energy: -187.498193 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -47.551 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: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -466.488501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.488501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.546896 (E_RNA) where: Base-Base interactions energy: -318.211 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.476 local terms energy: -147.859905 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -34.631 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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -547.730141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.730141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.837859 (E_RNA) where: Base-Base interactions energy: -370.631 where: short stacking energy: -158.457 Base-Backbone interact. energy: 2.294 local terms energy: -179.500456 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -450.631350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.631350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.881411 (E_RNA) where: Base-Base interactions energy: -294.390 where: short stacking energy: -120.049 Base-Backbone interact. energy: -0.563 local terms energy: -155.928487 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -458.470608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.470608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.615938 (E_RNA) where: Base-Base interactions energy: -308.374 where: short stacking energy: -138.659 Base-Backbone interact. energy: -0.492 local terms energy: -149.749326 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -28.110 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: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -324.196451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.196451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.237195 (E_RNA) where: Base-Base interactions energy: -210.418 where: short stacking energy: -90.383 Base-Backbone interact. energy: -0.298 local terms energy: -120.520644 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -334.385601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.385601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.664576 (E_RNA) where: Base-Base interactions energy: -198.956 where: short stacking energy: -105.014 Base-Backbone interact. energy: -0.223 local terms energy: -135.485555 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -662.174872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.174872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.274806 (E_RNA) where: Base-Base interactions energy: -454.645 where: short stacking energy: -188.479 Base-Backbone interact. energy: 1.794 local terms energy: -209.423673 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -45.966 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: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -632.169938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.169938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.342124 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -195.705 Base-Backbone interact. energy: -0.692 local terms energy: -196.380849 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -607.689316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.689316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.166396 (E_RNA) where: Base-Base interactions energy: -410.428 where: short stacking energy: -178.288 Base-Backbone interact. energy: -1.341 local terms energy: -196.397054 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -51.146 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: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -629.942439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.942439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.800531 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -195.034 Base-Backbone interact. energy: -1.064 local terms energy: -203.496462 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -53.266 Dist. restrs. and SS energy: 10.858 (S_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: -563.477739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.477739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.487722 (E_RNA) where: Base-Base interactions energy: -395.060 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.601 local terms energy: -167.826180 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -38.826 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: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -443.325582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.325582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.548769 (E_RNA) where: Base-Base interactions energy: -300.126 where: short stacking energy: -131.686 Base-Backbone interact. energy: -0.284 local terms energy: -143.139013 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -24.370 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: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -501.884128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.884128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.956931 (E_RNA) where: Base-Base interactions energy: -338.912 where: short stacking energy: -144.981 Base-Backbone interact. energy: -0.918 local terms energy: -162.126510 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -32.296 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: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -431.205445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.205445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.634641 (E_RNA) where: Base-Base interactions energy: -289.794 where: short stacking energy: -130.638 Base-Backbone interact. energy: -0.566 local terms energy: -141.274843 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -367.789530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.789530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.585571 (E_RNA) where: Base-Base interactions energy: -238.822 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.397 local terms energy: -137.366974 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 8.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -326.372049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.372049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.553467 (E_RNA) where: Base-Base interactions energy: -190.277 where: short stacking energy: -92.674 Base-Backbone interact. energy: 1.130 local terms energy: -137.406760 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -16.158 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: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -668.291615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.291615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.383825 (E_RNA) where: Base-Base interactions energy: -481.806 where: short stacking energy: -187.089 Base-Backbone interact. energy: 3.271 local terms energy: -189.848571 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -622.317572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.317572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.549512 (E_RNA) where: Base-Base interactions energy: -425.345 where: short stacking energy: -174.725 Base-Backbone interact. energy: 1.001 local terms energy: -198.205666 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -46.169 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -627.400103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.400103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.816201 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -176.737 Base-Backbone interact. energy: -1.978 local terms energy: -202.028836 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -606.065298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.065298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.816148 (E_RNA) where: Base-Base interactions energy: -424.578 where: short stacking energy: -181.561 Base-Backbone interact. energy: -0.934 local terms energy: -190.303594 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: 9.751 (S_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: -559.775976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.775976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.158730 (E_RNA) where: Base-Base interactions energy: -382.164 where: short stacking energy: -147.715 Base-Backbone interact. energy: -2.014 local terms energy: -175.980973 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -484.500763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.500763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.743952 (E_RNA) where: Base-Base interactions energy: -316.326 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.014 local terms energy: -168.403307 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -33.898 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: 281 Temperature: 1.200000 Total energy: -456.945798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.945798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.506724 (E_RNA) where: Base-Base interactions energy: -291.354 where: short stacking energy: -127.386 Base-Backbone interact. energy: -0.614 local terms energy: -165.538268 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -420.174932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.174932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.375679 (E_RNA) where: Base-Base interactions energy: -280.978 where: short stacking energy: -115.918 Base-Backbone interact. energy: -0.477 local terms energy: -138.921055 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -19.601 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: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -356.925989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.925989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.749021 (E_RNA) where: Base-Base interactions energy: -229.811 where: short stacking energy: -117.216 Base-Backbone interact. energy: -0.290 local terms energy: -136.647573 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -337.904515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.904515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.090773 (E_RNA) where: Base-Base interactions energy: -203.695 where: short stacking energy: -85.900 Base-Backbone interact. energy: -0.585 local terms energy: -133.810543 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -12.257 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: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -663.896669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.896669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.950938 (E_RNA) where: Base-Base interactions energy: -459.534 where: short stacking energy: -175.447 Base-Backbone interact. energy: -1.101 local terms energy: -203.315239 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -45.708 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: 282 Temperature: 0.950000 Total energy: -613.627730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.627730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.803701 (E_RNA) where: Base-Base interactions energy: -429.723 where: short stacking energy: -180.736 Base-Backbone interact. energy: -1.627 local terms energy: -182.453874 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -634.296718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.296718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.827820 (E_RNA) where: Base-Base interactions energy: -449.587 where: short stacking energy: -187.272 Base-Backbone interact. energy: 2.392 local terms energy: -187.633347 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -615.854301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.854301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.678552 (E_RNA) where: Base-Base interactions energy: -419.543 where: short stacking energy: -197.182 Base-Backbone interact. energy: -1.052 local terms energy: -205.083699 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -56.060 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -483.009835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.009835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.146918 (E_RNA) where: Base-Base interactions energy: -327.902 where: short stacking energy: -132.851 Base-Backbone interact. energy: -1.380 local terms energy: -153.864248 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -552.378335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.378335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.536225 (E_RNA) where: Base-Base interactions energy: -377.470 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.689 local terms energy: -174.377200 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -38.730 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: 282 Temperature: 1.200000 Total energy: -456.969098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.969098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.075522 (E_RNA) where: Base-Base interactions energy: -288.023 where: short stacking energy: -133.494 Base-Backbone interact. energy: -0.187 local terms energy: -168.864881 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -461.119522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.119522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.445350 (E_RNA) where: Base-Base interactions energy: -321.786 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.066 local terms energy: -139.593961 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -365.094244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.094244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.237252 (E_RNA) where: Base-Base interactions energy: -231.291 where: short stacking energy: -112.609 Base-Backbone interact. energy: -0.224 local terms energy: -133.722011 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -297.237928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.237928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.467661 (E_RNA) where: Base-Base interactions energy: -162.529 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.095 local terms energy: -141.843940 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -662.460733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.460733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.651136 (E_RNA) where: Base-Base interactions energy: -480.886 where: short stacking energy: -197.057 Base-Backbone interact. energy: -0.613 local terms energy: -181.152303 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -633.783682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.783682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.907132 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -178.883 Base-Backbone interact. energy: -1.570 local terms energy: -201.636040 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -50.698 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -606.566244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.566244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.383237 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -181.061 Base-Backbone interact. energy: -0.808 local terms energy: -187.761419 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -603.977573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.977573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.904475 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -184.184 Base-Backbone interact. energy: -1.968 local terms energy: -186.122942 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 9.927 (S_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: 283 Temperature: 1.100000 Total energy: -540.906351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.906351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.120629 (E_RNA) where: Base-Base interactions energy: -374.837 where: short stacking energy: -144.274 Base-Backbone interact. energy: 1.534 local terms energy: -167.817387 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -31.730 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: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -507.378089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.378089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.680804 (E_RNA) where: Base-Base interactions energy: -358.814 where: short stacking energy: -147.329 Base-Backbone interact. energy: 3.810 local terms energy: -152.676394 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -35.939 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: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -439.689896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.689896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.921771 (E_RNA) where: Base-Base interactions energy: -271.681 where: short stacking energy: -120.448 Base-Backbone interact. energy: -0.996 local terms energy: -167.244791 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -430.917897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.917897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.984565 (E_RNA) where: Base-Base interactions energy: -294.592 where: short stacking energy: -126.942 Base-Backbone interact. energy: -1.884 local terms energy: -134.508714 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -23.632 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: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -355.228091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.228091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.317547 (E_RNA) where: Base-Base interactions energy: -214.303 where: short stacking energy: -99.912 Base-Backbone interact. energy: -0.548 local terms energy: -140.467210 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -29.681 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: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -303.165572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.165572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.827318 (E_RNA) where: Base-Base interactions energy: -194.708 where: short stacking energy: -87.425 Base-Backbone interact. energy: 1.326 local terms energy: -115.444976 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -661.533094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.533094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.764133 (E_RNA) where: Base-Base interactions energy: -472.056 where: short stacking energy: -189.898 Base-Backbone interact. energy: -1.051 local terms energy: -188.657866 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -617.339216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.339216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.385489 (E_RNA) where: Base-Base interactions energy: -427.377 where: short stacking energy: -181.425 Base-Backbone interact. energy: -1.045 local terms energy: -188.963255 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -47.734 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: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -632.884020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.884020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.139187 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -182.225 Base-Backbone interact. energy: -0.510 local terms energy: -199.746751 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -50.939 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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -611.957294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.957294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.289531 (E_RNA) where: Base-Base interactions energy: -430.717 where: short stacking energy: -186.516 Base-Backbone interact. energy: -1.232 local terms energy: -190.341134 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 10.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -511.434860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.434860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.586377 (E_RNA) where: Base-Base interactions energy: -342.558 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.911 local terms energy: -168.117640 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -34.706 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: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -509.195159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.195159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.664206 (E_RNA) where: Base-Base interactions energy: -341.681 where: short stacking energy: -143.794 Base-Backbone interact. energy: -0.737 local terms energy: -167.246571 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -431.842003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.842003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.858420 (E_RNA) where: Base-Base interactions energy: -302.356 where: short stacking energy: -126.950 Base-Backbone interact. energy: -0.966 local terms energy: -128.536608 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -422.967614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.967614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.056224 (E_RNA) where: Base-Base interactions energy: -257.560 where: short stacking energy: -133.625 Base-Backbone interact. energy: -1.341 local terms energy: -164.155048 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -34.801 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: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -364.207702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.207702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.732105 (E_RNA) where: Base-Base interactions energy: -223.664 where: short stacking energy: -109.116 Base-Backbone interact. energy: -1.599 local terms energy: -139.469421 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -304.583546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.583546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.342767 (E_RNA) where: Base-Base interactions energy: -185.477 where: short stacking energy: -97.824 Base-Backbone interact. energy: 0.496 local terms energy: -131.361453 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 11.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -689.135697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.135697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.135697 (E_RNA) where: Base-Base interactions energy: -489.657 where: short stacking energy: -206.118 Base-Backbone interact. energy: 2.430 local terms energy: -201.908704 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -53.596 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: 285 Temperature: 0.950000 Total energy: -627.035912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.035912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.053693 (E_RNA) where: Base-Base interactions energy: -422.822 where: short stacking energy: -178.851 Base-Backbone interact. energy: -0.765 local terms energy: -203.466405 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -50.046 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: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -623.000121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.000121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.430835 (E_RNA) where: Base-Base interactions energy: -428.675 where: short stacking energy: -179.786 Base-Backbone interact. energy: 5.823 local terms energy: -200.578887 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -53.332 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: 285 Temperature: 1.050000 Total energy: -611.929357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.929357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.847332 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -196.592 Base-Backbone interact. energy: 2.001 local terms energy: -193.018142 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -521.997644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.997644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.144470 (E_RNA) where: Base-Base interactions energy: -354.200 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.792 local terms energy: -167.152647 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -483.274639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.274639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.494405 (E_RNA) where: Base-Base interactions energy: -314.550 where: short stacking energy: -138.802 Base-Backbone interact. energy: -0.668 local terms energy: -168.277019 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -24.553 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: 285 Temperature: 1.200000 Total energy: -462.017218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.017218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.364077 (E_RNA) where: Base-Base interactions energy: -311.081 where: short stacking energy: -136.993 Base-Backbone interact. energy: -0.661 local terms energy: -150.621389 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -435.321882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.321882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.816153 (E_RNA) where: Base-Base interactions energy: -280.281 where: short stacking energy: -125.456 Base-Backbone interact. energy: -0.220 local terms energy: -155.314822 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -24.911 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: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -375.453796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.453796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.957974 (E_RNA) where: Base-Base interactions energy: -238.315 where: short stacking energy: -128.493 Base-Backbone interact. energy: -0.573 local terms energy: -137.069775 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -329.600826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.600826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.363354 (E_RNA) where: Base-Base interactions energy: -210.435 where: short stacking energy: -101.492 Base-Backbone interact. energy: 0.260 local terms energy: -128.188943 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -668.494118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.494118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.560193 (E_RNA) where: Base-Base interactions energy: -466.407 where: short stacking energy: -193.310 Base-Backbone interact. energy: -0.476 local terms energy: -201.677928 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -613.539470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.539470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.635730 (E_RNA) where: Base-Base interactions energy: -414.657 where: short stacking energy: -163.974 Base-Backbone interact. energy: -1.596 local terms energy: -197.382564 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -46.287 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: 286 Temperature: 1.000000 Total energy: -634.506265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.506265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.227975 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -199.614 Base-Backbone interact. energy: -1.182 local terms energy: -207.389304 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: 10.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -614.352530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.352530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.709655 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -183.209 Base-Backbone interact. energy: -0.753 local terms energy: -190.427524 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -533.189692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.189692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.235062 (E_RNA) where: Base-Base interactions energy: -365.496 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.738 local terms energy: -167.000478 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -509.930429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.930429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.165324 (E_RNA) where: Base-Base interactions energy: -358.397 where: short stacking energy: -154.337 Base-Backbone interact. energy: -1.148 local terms energy: -150.620184 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -33.435 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: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -515.733384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.733384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.823614 (E_RNA) where: Base-Base interactions energy: -352.056 where: short stacking energy: -148.956 Base-Backbone interact. energy: 2.944 local terms energy: -166.711301 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -40.543 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: 286 Temperature: 1.250000 Total energy: -448.479235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.479235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.673595 (E_RNA) where: Base-Base interactions energy: -291.306 where: short stacking energy: -144.649 Base-Backbone interact. energy: -0.885 local terms energy: -156.483535 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -390.744107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.744107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.106063 (E_RNA) where: Base-Base interactions energy: -246.633 where: short stacking energy: -107.367 Base-Backbone interact. energy: -0.402 local terms energy: -144.071639 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -22.849 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: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -303.386607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.386607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.351375 (E_RNA) where: Base-Base interactions energy: -170.637 where: short stacking energy: -76.169 Base-Backbone interact. energy: 1.883 local terms energy: -141.597751 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -662.357791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.357791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.522008 (E_RNA) where: Base-Base interactions energy: -464.997 where: short stacking energy: -185.917 Base-Backbone interact. energy: -0.723 local terms energy: -196.801652 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -46.451 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: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -651.014228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.014228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.161907 (E_RNA) where: Base-Base interactions energy: -455.566 where: short stacking energy: -199.084 Base-Backbone interact. energy: 3.266 local terms energy: -208.861556 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: 10.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -601.939735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.939735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.947585 (E_RNA) where: Base-Base interactions energy: -412.309 where: short stacking energy: -173.998 Base-Backbone interact. energy: -0.813 local terms energy: -188.826514 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -42.718 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: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -616.704045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.704045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.842132 (E_RNA) where: Base-Base interactions energy: -423.669 where: short stacking energy: -177.656 Base-Backbone interact. energy: -1.463 local terms energy: -191.709710 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -517.689066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.689066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.838639 (E_RNA) where: Base-Base interactions energy: -355.412 where: short stacking energy: -149.533 Base-Backbone interact. energy: -0.642 local terms energy: -161.784357 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -512.763606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.763606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.993059 (E_RNA) where: Base-Base interactions energy: -337.264 where: short stacking energy: -142.305 Base-Backbone interact. energy: -1.314 local terms energy: -174.414952 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -36.317 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: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -518.955420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.955420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.557748 (E_RNA) where: Base-Base interactions energy: -344.744 where: short stacking energy: -137.285 Base-Backbone interact. energy: -0.646 local terms energy: -174.167045 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -443.689785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.689785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.179817 (E_RNA) where: Base-Base interactions energy: -280.674 where: short stacking energy: -134.455 Base-Backbone interact. energy: -0.369 local terms energy: -163.136354 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -39.189 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: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -343.300970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.300970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.300970 (E_RNA) where: Base-Base interactions energy: -213.105 where: short stacking energy: -104.051 Base-Backbone interact. energy: -0.103 local terms energy: -130.093318 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -16.523 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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -330.891190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.891190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.767372 (E_RNA) where: Base-Base interactions energy: -212.388 where: short stacking energy: -97.690 Base-Backbone interact. energy: -0.040 local terms energy: -126.339825 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -666.154144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.154144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.266482 (E_RNA) where: Base-Base interactions energy: -473.917 where: short stacking energy: -186.149 Base-Backbone interact. energy: -0.374 local terms energy: -191.975989 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.264 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -631.185072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.185072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.541265 (E_RNA) where: Base-Base interactions energy: -447.846 where: short stacking energy: -191.338 Base-Backbone interact. energy: -2.174 local terms energy: -190.521685 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -632.231969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.231969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.591392 (E_RNA) where: Base-Base interactions energy: -442.384 where: short stacking energy: -177.738 Base-Backbone interact. energy: 1.461 local terms energy: -191.668897 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -586.574242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.574242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.582227 (E_RNA) where: Base-Base interactions energy: -402.769 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.681 local terms energy: -183.132413 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -43.151 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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -549.647318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.647318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.926409 (E_RNA) where: Base-Base interactions energy: -359.581 where: short stacking energy: -149.741 Base-Backbone interact. energy: -1.172 local terms energy: -189.173692 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -33.463 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: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -502.650737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.650737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.938815 (E_RNA) where: Base-Base interactions energy: -355.165 where: short stacking energy: -154.045 Base-Backbone interact. energy: -2.701 local terms energy: -145.072409 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -32.072 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: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -508.590408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.590408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.052008 (E_RNA) where: Base-Base interactions energy: -345.120 where: short stacking energy: -136.638 Base-Backbone interact. energy: 0.085 local terms energy: -164.017414 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -449.732118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.732118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.944188 (E_RNA) where: Base-Base interactions energy: -303.456 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.405 local terms energy: -146.083131 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -39.783 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: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -360.762352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.762352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.931694 (E_RNA) where: Base-Base interactions energy: -218.425 where: short stacking energy: -95.493 Base-Backbone interact. energy: -0.840 local terms energy: -141.666252 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -12.776 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: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -308.415870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.415870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.731247 (E_RNA) where: Base-Base interactions energy: -179.674 where: short stacking energy: -83.262 Base-Backbone interact. energy: 0.041 local terms energy: -130.099034 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -677.773572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.773572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.087540 (E_RNA) where: Base-Base interactions energy: -472.888 where: short stacking energy: -195.720 Base-Backbone interact. energy: -0.129 local terms energy: -205.070595 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -51.687 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: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -649.278619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.278619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.966343 (E_RNA) where: Base-Base interactions energy: -453.210 where: short stacking energy: -200.182 Base-Backbone interact. energy: -1.190 local terms energy: -204.565829 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -58.457 Dist. restrs. and SS energy: 9.688 (S_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: -648.402575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.402575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.504333 (E_RNA) where: Base-Base interactions energy: -464.325 where: short stacking energy: -186.597 Base-Backbone interact. energy: 0.815 local terms energy: -184.994191 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -51.164 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -589.505344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.505344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.569026 (E_RNA) where: Base-Base interactions energy: -408.537 where: short stacking energy: -160.276 Base-Backbone interact. energy: -1.067 local terms energy: -179.965473 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -571.592213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.592213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.879185 (E_RNA) where: Base-Base interactions energy: -392.424 where: short stacking energy: -171.772 Base-Backbone interact. energy: 3.240 local terms energy: -182.695813 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -43.213 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: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -499.627291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.627291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.888657 (E_RNA) where: Base-Base interactions energy: -336.798 where: short stacking energy: -134.925 Base-Backbone interact. energy: -0.769 local terms energy: -162.322058 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -477.270092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.270092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.775894 (E_RNA) where: Base-Base interactions energy: -317.753 where: short stacking energy: -133.714 Base-Backbone interact. energy: -0.782 local terms energy: -159.240731 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -446.221461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.221461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.438237 (E_RNA) where: Base-Base interactions energy: -295.260 where: short stacking energy: -140.082 Base-Backbone interact. energy: 0.099 local terms energy: -151.276860 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -35.187 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: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -372.799464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.799464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.012806 (E_RNA) where: Base-Base interactions energy: -218.547 where: short stacking energy: -103.824 Base-Backbone interact. energy: -0.332 local terms energy: -154.133907 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -27.102 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: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -332.097315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.097315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.692276 (E_RNA) where: Base-Base interactions energy: -210.215 where: short stacking energy: -86.966 Base-Backbone interact. energy: 0.915 local terms energy: -123.392978 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -10.080 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -667.658679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.658679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.720347 (E_RNA) where: Base-Base interactions energy: -466.611 where: short stacking energy: -182.828 Base-Backbone interact. energy: 0.618 local terms energy: -201.727586 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -640.660381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.660381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.118462 (E_RNA) where: Base-Base interactions energy: -456.522 where: short stacking energy: -207.975 Base-Backbone interact. energy: -0.561 local terms energy: -194.035457 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -54.523 Dist. restrs. and SS energy: 10.458 (S_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: -628.158488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.158488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.865141 (E_RNA) where: Base-Base interactions energy: -433.923 where: short stacking energy: -184.673 Base-Backbone interact. energy: -0.620 local terms energy: -194.321388 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -557.365505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.365505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.496363 (E_RNA) where: Base-Base interactions energy: -373.708 where: short stacking energy: -164.496 Base-Backbone interact. energy: 1.591 local terms energy: -185.379048 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -39.523 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: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -535.425553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.425553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.062638 (E_RNA) where: Base-Base interactions energy: -360.900 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.594 local terms energy: -174.568768 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -552.022704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.022704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.105568 (E_RNA) where: Base-Base interactions energy: -370.855 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.520 local terms energy: -180.730425 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -40.051 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: 290 Temperature: 1.200000 Total energy: -469.376922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.376922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.467404 (E_RNA) where: Base-Base interactions energy: -311.278 where: short stacking energy: -126.604 Base-Backbone interact. energy: 0.513 local terms energy: -158.702963 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -26.865 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: 290 Temperature: 1.250000 Total energy: -410.897553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.897553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.964338 (E_RNA) where: Base-Base interactions energy: -256.463 where: short stacking energy: -109.783 Base-Backbone interact. energy: -0.653 local terms energy: -153.848518 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -28.909 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -369.617775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.617775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.068679 (E_RNA) where: Base-Base interactions energy: -238.461 where: short stacking energy: -109.744 Base-Backbone interact. energy: 0.636 local terms energy: -132.243828 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -333.099149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.099149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.185332 (E_RNA) where: Base-Base interactions energy: -210.706 where: short stacking energy: -99.758 Base-Backbone interact. energy: -0.995 local terms energy: -121.484831 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -8.413 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: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -663.568445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.568445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.885497 (E_RNA) where: Base-Base interactions energy: -466.734 where: short stacking energy: -176.899 Base-Backbone interact. energy: -1.109 local terms energy: -196.042358 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -651.759277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.759277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.991600 (E_RNA) where: Base-Base interactions energy: -460.386 where: short stacking energy: -203.988 Base-Backbone interact. energy: -0.831 local terms energy: -200.774569 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -56.180 Dist. restrs. and SS energy: 10.232 (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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -643.902102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.902102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.975527 (E_RNA) where: Base-Base interactions energy: -465.333 where: short stacking energy: -196.930 Base-Backbone interact. energy: -0.209 local terms energy: -179.432856 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -53.626 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -587.046355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.046355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.080385 (E_RNA) where: Base-Base interactions energy: -405.229 where: short stacking energy: -170.772 Base-Backbone interact. energy: 0.629 local terms energy: -182.479838 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -42.646 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: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -592.913570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.913570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932375 (E_RNA) where: Base-Base interactions energy: -405.547 where: short stacking energy: -173.309 Base-Backbone interact. energy: 0.952 local terms energy: -188.336664 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -46.695 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: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -512.638811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.638811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.120460 (E_RNA) where: Base-Base interactions energy: -325.294 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.607 local terms energy: -187.219617 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -446.071983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.071983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.516632 (E_RNA) where: Base-Base interactions energy: -288.162 where: short stacking energy: -118.771 Base-Backbone interact. energy: -1.222 local terms energy: -157.133288 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -404.767994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.767994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.912963 (E_RNA) where: Base-Base interactions energy: -259.036 where: short stacking energy: -109.239 Base-Backbone interact. energy: -1.755 local terms energy: -144.121200 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -20.147 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: 291 Temperature: 1.300000 Total energy: -356.386545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.386545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.463864 (E_RNA) where: Base-Base interactions energy: -222.336 where: short stacking energy: -98.169 Base-Backbone interact. energy: -1.942 local terms energy: -132.185998 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -326.816537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.816537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.420556 (E_RNA) where: Base-Base interactions energy: -197.620 where: short stacking energy: -103.844 Base-Backbone interact. energy: -2.261 local terms energy: -127.539109 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -13.307 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: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -654.276722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.276722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.096900 (E_RNA) where: Base-Base interactions energy: -455.292 where: short stacking energy: -199.064 Base-Backbone interact. energy: 1.281 local terms energy: -210.086423 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 9.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -677.532401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.532401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.585217 (E_RNA) where: Base-Base interactions energy: -477.186 where: short stacking energy: -201.706 Base-Backbone interact. energy: 0.157 local terms energy: -200.556535 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -52.164 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -654.023291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.023291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.283622 (E_RNA) where: Base-Base interactions energy: -464.011 where: short stacking energy: -199.666 Base-Backbone interact. energy: 1.351 local terms energy: -191.623869 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -596.502163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.809626 (E_RNA) where: Base-Base interactions energy: -409.383 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.865 local terms energy: -186.561750 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -48.022 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: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -593.164424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.164424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.212713 (E_RNA) where: Base-Base interactions energy: -410.209 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.693 local terms energy: -182.310743 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -45.998 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: 292 Temperature: 1.150000 Total energy: -514.937411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.937411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.181177 (E_RNA) where: Base-Base interactions energy: -360.359 where: short stacking energy: -143.842 Base-Backbone interact. energy: -0.260 local terms energy: -154.562292 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -488.871468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.871468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.002838 (E_RNA) where: Base-Base interactions energy: -327.170 where: short stacking energy: -143.548 Base-Backbone interact. energy: -0.432 local terms energy: -161.401254 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -33.251 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: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -373.157138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.157138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.375727 (E_RNA) where: Base-Base interactions energy: -238.583 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.856 local terms energy: -133.936708 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -382.673281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.673281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.746548 (E_RNA) where: Base-Base interactions energy: -241.940 where: short stacking energy: -110.496 Base-Backbone interact. energy: -0.689 local terms energy: -140.117134 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -22.004 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: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -347.541065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.541065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.758869 (E_RNA) where: Base-Base interactions energy: -210.532 where: short stacking energy: -93.578 Base-Backbone interact. energy: -0.819 local terms energy: -136.408233 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -17.469 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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -660.708782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.708782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.060064 (E_RNA) where: Base-Base interactions energy: -454.748 where: short stacking energy: -210.814 Base-Backbone interact. energy: -1.145 local terms energy: -215.166638 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: 10.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -662.440560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.440560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.563849 (E_RNA) where: Base-Base interactions energy: -476.884 where: short stacking energy: -197.578 Base-Backbone interact. energy: -1.087 local terms energy: -184.592763 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -51.729 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: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -627.333687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.333687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.430156 (E_RNA) where: Base-Base interactions energy: -437.314 where: short stacking energy: -190.893 Base-Backbone interact. energy: -0.942 local terms energy: -189.174256 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -50.925 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: 293 Temperature: 1.050000 Total energy: -602.606572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.606572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982279 (E_RNA) where: Base-Base interactions energy: -409.433 where: short stacking energy: -174.638 Base-Backbone interact. energy: -0.864 local terms energy: -192.685418 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -558.519647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.519647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.728107 (E_RNA) where: Base-Base interactions energy: -371.051 where: short stacking energy: -161.459 Base-Backbone interact. energy: -1.014 local terms energy: -186.662274 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -519.003590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.003590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.323847 (E_RNA) where: Base-Base interactions energy: -342.090 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.252 local terms energy: -176.982256 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -487.316297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.316297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.426915 (E_RNA) where: Base-Base interactions energy: -317.214 where: short stacking energy: -150.833 Base-Backbone interact. energy: -1.798 local terms energy: -168.415374 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -33.732 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: 293 Temperature: 1.250000 Total energy: -414.793115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.793115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.866662 (E_RNA) where: Base-Base interactions energy: -267.368 where: short stacking energy: -133.235 Base-Backbone interact. energy: 1.324 local terms energy: -149.822583 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -353.236520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.236520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.764859 (E_RNA) where: Base-Base interactions energy: -232.387 where: short stacking energy: -114.019 Base-Backbone interact. energy: -0.563 local terms energy: -120.814827 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -324.584845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.584845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.670774 (E_RNA) where: Base-Base interactions energy: -203.303 where: short stacking energy: -103.617 Base-Backbone interact. energy: 2.020 local terms energy: -123.387071 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -12.603 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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -677.905029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.905029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.945189 (E_RNA) where: Base-Base interactions energy: -478.674 where: short stacking energy: -194.214 Base-Backbone interact. energy: -1.234 local terms energy: -198.037102 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -51.040 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: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -643.517429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.517429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.331091 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -203.079 Base-Backbone interact. energy: -1.123 local terms energy: -215.289275 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -55.426 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -629.591120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.591120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.728807 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -188.999 Base-Backbone interact. energy: -1.015 local terms energy: -197.311127 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -610.245378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.245378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.503512 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -182.792 Base-Backbone interact. energy: -1.579 local terms energy: -179.677505 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -47.933 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: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -541.683276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.683276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.857545 (E_RNA) where: Base-Base interactions energy: -367.620 where: short stacking energy: -152.133 Base-Backbone interact. energy: 0.789 local terms energy: -175.027098 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -532.407235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.407235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.483468 (E_RNA) where: Base-Base interactions energy: -381.353 where: short stacking energy: -166.872 Base-Backbone interact. energy: 0.585 local terms energy: -151.715294 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -500.139796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.139796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.252233 (E_RNA) where: Base-Base interactions energy: -339.891 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.627 local terms energy: -159.734071 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -407.470519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.470519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.588651 (E_RNA) where: Base-Base interactions energy: -257.169 where: short stacking energy: -129.396 Base-Backbone interact. energy: -0.427 local terms energy: -149.992730 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -369.400785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.400785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.668636 (E_RNA) where: Base-Base interactions energy: -243.248 where: short stacking energy: -102.375 Base-Backbone interact. energy: 2.330 local terms energy: -128.751380 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -315.692068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.692068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.149227 (E_RNA) where: Base-Base interactions energy: -187.999 where: short stacking energy: -95.637 Base-Backbone interact. energy: 0.089 local terms energy: -130.239098 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -692.135266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.135266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.193393 (E_RNA) where: Base-Base interactions energy: -485.780 where: short stacking energy: -203.159 Base-Backbone interact. energy: -0.659 local terms energy: -205.754931 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -53.374 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: 295 Temperature: 0.950000 Total energy: -618.613285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.613285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.700366 (E_RNA) where: Base-Base interactions energy: -440.865 where: short stacking energy: -192.672 Base-Backbone interact. energy: 0.886 local terms energy: -178.721752 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -632.759181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.759181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.530214 (E_RNA) where: Base-Base interactions energy: -440.421 where: short stacking energy: -199.162 Base-Backbone interact. energy: 0.132 local terms energy: -203.240675 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -55.157 Dist. restrs. and SS energy: 10.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -600.887779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.887779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.186210 (E_RNA) where: Base-Base interactions energy: -405.979 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.933 local terms energy: -194.275077 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -535.066974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.066974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.066974 (E_RNA) where: Base-Base interactions energy: -365.082 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.169 local terms energy: -169.815951 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -38.435 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: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -502.722222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.722222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.859742 (E_RNA) where: Base-Base interactions energy: -339.342 where: short stacking energy: -138.071 Base-Backbone interact. energy: -0.800 local terms energy: -162.717774 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -28.080 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: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -473.671071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.671071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.771460 (E_RNA) where: Base-Base interactions energy: -322.424 where: short stacking energy: -143.572 Base-Backbone interact. energy: -0.506 local terms energy: -150.841714 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -32.844 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: 295 Temperature: 1.250000 Total energy: -415.345640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.345640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.519232 (E_RNA) where: Base-Base interactions energy: -248.154 where: short stacking energy: -121.133 Base-Backbone interact. energy: 0.100 local terms energy: -167.465639 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -30.656 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: 295 Temperature: 1.300000 Total energy: -391.247288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.247288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.333280 (E_RNA) where: Base-Base interactions energy: -237.809 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.116 local terms energy: -153.409026 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -24.135 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: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -306.165566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.165566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.526017 (E_RNA) where: Base-Base interactions energy: -169.761 where: short stacking energy: -93.795 Base-Backbone interact. energy: 1.570 local terms energy: -139.335060 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -16.391 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -690.457632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.457632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.928228 (E_RNA) where: Base-Base interactions energy: -485.489 where: short stacking energy: -204.253 Base-Backbone interact. energy: 0.071 local terms energy: -205.510406 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -53.469 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: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -633.884578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.884578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.913902 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -186.587 Base-Backbone interact. energy: -0.354 local terms energy: -194.470500 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -47.463 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: 296 Temperature: 1.000000 Total energy: -641.336209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.336209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.932737 (E_RNA) where: Base-Base interactions energy: -454.554 where: short stacking energy: -195.144 Base-Backbone interact. energy: -1.297 local terms energy: -195.082143 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -57.079 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -588.074581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.074581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.185409 (E_RNA) where: Base-Base interactions energy: -398.739 where: short stacking energy: -159.880 Base-Backbone interact. energy: -1.382 local terms energy: -188.064437 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -530.418696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.418696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.633372 (E_RNA) where: Base-Base interactions energy: -353.289 where: short stacking energy: -151.645 Base-Backbone interact. energy: -0.837 local terms energy: -176.506758 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -36.294 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: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -457.793806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.793806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.502147 (E_RNA) where: Base-Base interactions energy: -308.618 where: short stacking energy: -130.767 Base-Backbone interact. energy: -0.527 local terms energy: -149.357013 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -30.768 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: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -473.206329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.206329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.815447 (E_RNA) where: Base-Base interactions energy: -302.606 where: short stacking energy: -144.541 Base-Backbone interact. energy: -0.657 local terms energy: -170.552776 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -376.901952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.901952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.912686 (E_RNA) where: Base-Base interactions energy: -239.812 where: short stacking energy: -104.798 Base-Backbone interact. energy: -1.208 local terms energy: -135.892868 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -23.717 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: 296 Temperature: 1.300000 Total energy: -384.595339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.595339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.934177 (E_RNA) where: Base-Base interactions energy: -255.619 where: short stacking energy: -123.303 Base-Backbone interact. energy: -0.244 local terms energy: -129.071458 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -22.239 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: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -342.438011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.438011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.822720 (E_RNA) where: Base-Base interactions energy: -204.264 where: short stacking energy: -83.317 Base-Backbone interact. energy: -0.539 local terms energy: -138.019981 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -684.891238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.891238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.315889 (E_RNA) where: Base-Base interactions energy: -480.628 where: short stacking energy: -185.328 Base-Backbone interact. energy: -1.301 local terms energy: -203.386175 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -661.957879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.957879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.113842 (E_RNA) where: Base-Base interactions energy: -462.192 where: short stacking energy: -204.717 Base-Backbone interact. energy: -1.459 local terms energy: -207.462548 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -55.589 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -602.884899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.884899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.080395 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -175.515 Base-Backbone interact. energy: -0.098 local terms energy: -195.537647 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -596.417444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.417444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.789525 (E_RNA) where: Base-Base interactions energy: -410.559 where: short stacking energy: -184.287 Base-Backbone interact. energy: -0.485 local terms energy: -187.745569 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -533.684698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.684698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.917288 (E_RNA) where: Base-Base interactions energy: -364.917 where: short stacking energy: -152.875 Base-Backbone interact. energy: -1.088 local terms energy: -167.911507 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -471.535201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.535201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.626364 (E_RNA) where: Base-Base interactions energy: -311.155 where: short stacking energy: -133.244 Base-Backbone interact. energy: -1.665 local terms energy: -158.806675 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -465.608698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.608698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.591629 (E_RNA) where: Base-Base interactions energy: -311.623 where: short stacking energy: -146.005 Base-Backbone interact. energy: -1.362 local terms energy: -154.606960 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -376.916886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.916886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.152451 (E_RNA) where: Base-Base interactions energy: -231.800 where: short stacking energy: -117.578 Base-Backbone interact. energy: 0.633 local terms energy: -145.985964 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -455.907355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.907355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.885469 (E_RNA) where: Base-Base interactions energy: -300.727 where: short stacking energy: -132.497 Base-Backbone interact. energy: -0.345 local terms energy: -155.813450 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -356.661982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.661982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.853192 (E_RNA) where: Base-Base interactions energy: -216.152 where: short stacking energy: -99.724 Base-Backbone interact. energy: -0.743 local terms energy: -139.958115 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -13.597 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -684.858885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.858885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.039281 (E_RNA) where: Base-Base interactions energy: -481.008 where: short stacking energy: -189.083 Base-Backbone interact. energy: -0.729 local terms energy: -203.302439 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -51.288 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: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -647.235642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.235642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.342643 (E_RNA) where: Base-Base interactions energy: -455.897 where: short stacking energy: -208.528 Base-Backbone interact. energy: -1.216 local terms energy: -200.229704 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -56.155 Dist. restrs. and SS energy: 10.107 (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: 298 Temperature: 1.000000 Total energy: -606.173921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.173921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.334219 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -176.469 Base-Backbone interact. energy: -0.955 local terms energy: -186.360086 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.878 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: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -577.088298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.088298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.539049 (E_RNA) where: Base-Base interactions energy: -382.870 where: short stacking energy: -176.421 Base-Backbone interact. energy: -0.506 local terms energy: -194.162879 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -47.717 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: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -523.439205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.439205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.514951 (E_RNA) where: Base-Base interactions energy: -350.758 where: short stacking energy: -151.159 Base-Backbone interact. energy: 0.205 local terms energy: -172.961952 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -37.973 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: 298 Temperature: 1.150000 Total energy: -481.706465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.706465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.901712 (E_RNA) where: Base-Base interactions energy: -336.097 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.291 local terms energy: -145.512999 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -33.903 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: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -482.642955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.642955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.960618 (E_RNA) where: Base-Base interactions energy: -325.902 where: short stacking energy: -136.774 Base-Backbone interact. energy: 0.969 local terms energy: -158.027354 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -365.962140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.962140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.187936 (E_RNA) where: Base-Base interactions energy: -231.179 where: short stacking energy: -113.230 Base-Backbone interact. energy: -0.147 local terms energy: -134.861593 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -386.061665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.061665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.389556 (E_RNA) where: Base-Base interactions energy: -225.609 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.781 local terms energy: -160.000232 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -360.866402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.866402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.228514 (E_RNA) where: Base-Base interactions energy: -232.508 where: short stacking energy: -103.832 Base-Backbone interact. energy: 1.205 local terms energy: -129.925548 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -682.641339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.641339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.852696 (E_RNA) where: Base-Base interactions energy: -484.972 where: short stacking energy: -205.324 Base-Backbone interact. energy: -0.977 local terms energy: -196.904419 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -53.597 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: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -649.204177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.204177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.953520 (E_RNA) where: Base-Base interactions energy: -453.355 where: short stacking energy: -205.842 Base-Backbone interact. energy: -0.437 local terms energy: -206.161333 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -58.696 Dist. restrs. and SS energy: 10.749 (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: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -597.117727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.117727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.459057 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -181.144 Base-Backbone interact. energy: -0.682 local terms energy: -187.693488 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -592.554222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.554222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.034244 (E_RNA) where: Base-Base interactions energy: -415.509 where: short stacking energy: -184.767 Base-Backbone interact. energy: 0.818 local terms energy: -178.342921 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -521.609602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.609602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.023990 (E_RNA) where: Base-Base interactions energy: -348.989 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.015 local terms energy: -173.019235 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -520.781528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.781528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.790783 (E_RNA) where: Base-Base interactions energy: -351.953 where: short stacking energy: -159.446 Base-Backbone interact. energy: -2.059 local terms energy: -166.779245 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -40.091 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: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -461.415282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.415282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.533335 (E_RNA) where: Base-Base interactions energy: -306.303 where: short stacking energy: -114.347 Base-Backbone interact. energy: -0.197 local terms energy: -155.033138 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -447.665695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.665695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.875669 (E_RNA) where: Base-Base interactions energy: -284.135 where: short stacking energy: -134.532 Base-Backbone interact. energy: -0.367 local terms energy: -163.373588 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -33.714 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -365.498295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.498295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.763498 (E_RNA) where: Base-Base interactions energy: -222.089 where: short stacking energy: -112.310 Base-Backbone interact. energy: -0.174 local terms energy: -143.500897 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -328.123587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.123587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.131018 (E_RNA) where: Base-Base interactions energy: -199.238 where: short stacking energy: -92.673 Base-Backbone interact. energy: 0.324 local terms energy: -129.216408 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -12.561 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: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -694.254515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.254515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.423882 (E_RNA) where: Base-Base interactions energy: -483.363 where: short stacking energy: -206.233 Base-Backbone interact. energy: 0.693 local terms energy: -211.753822 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -55.287 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: 300 Temperature: 0.950000 Total energy: -662.332580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.332580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.623210 (E_RNA) where: Base-Base interactions energy: -451.568 where: short stacking energy: -207.343 Base-Backbone interact. energy: -1.074 local terms energy: -218.981155 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -57.563 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -606.555625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.555625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.020799 (E_RNA) where: Base-Base interactions energy: -407.994 where: short stacking energy: -171.698 Base-Backbone interact. energy: -0.068 local terms energy: -198.958673 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -589.963624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.963624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.065657 (E_RNA) where: Base-Base interactions energy: -405.434 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.583 local terms energy: -184.048606 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -47.758 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: 300 Temperature: 1.100000 Total energy: -553.488959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.488959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.756024 (E_RNA) where: Base-Base interactions energy: -381.415 where: short stacking energy: -157.102 Base-Backbone interact. energy: -1.309 local terms energy: -171.032084 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -38.562 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: 300 Temperature: 1.150000 Total energy: -510.067335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.067335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.313974 (E_RNA) where: Base-Base interactions energy: -352.419 where: short stacking energy: -155.200 Base-Backbone interact. energy: 3.321 local terms energy: -161.215105 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -34.028 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: 300 Temperature: 1.200000 Total energy: -503.752104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.752104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.082261 (E_RNA) where: Base-Base interactions energy: -329.752 where: short stacking energy: -135.964 Base-Backbone interact. energy: 2.500 local terms energy: -176.830510 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -398.736470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.736470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.481476 (E_RNA) where: Base-Base interactions energy: -243.811 where: short stacking energy: -130.156 Base-Backbone interact. energy: -1.385 local terms energy: -154.284941 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -364.548842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.548842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.558107 (E_RNA) where: Base-Base interactions energy: -222.645 where: short stacking energy: -99.496 Base-Backbone interact. energy: 1.102 local terms energy: -143.014949 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -20.475 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -320.938499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.938499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.969647 (E_RNA) where: Base-Base interactions energy: -191.975 where: short stacking energy: -85.724 Base-Backbone interact. energy: -1.922 local terms energy: -127.072977 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -15.119 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: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -675.448182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.448182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.534368 (E_RNA) where: Base-Base interactions energy: -476.614 where: short stacking energy: -204.513 Base-Backbone interact. energy: -0.669 local terms energy: -198.251871 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -49.662 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: 301 Temperature: 0.950000 Total energy: -649.751029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.751029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.698556 (E_RNA) where: Base-Base interactions energy: -459.833 where: short stacking energy: -202.782 Base-Backbone interact. energy: 0.639 local terms energy: -200.504368 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 9.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -621.660583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.660583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.855108 (E_RNA) where: Base-Base interactions energy: -427.982 where: short stacking energy: -194.713 Base-Backbone interact. energy: -1.031 local terms energy: -192.842279 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -559.221261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.221261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.317255 (E_RNA) where: Base-Base interactions energy: -378.062 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.745 local terms energy: -180.509489 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -40.438 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: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -599.814989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.814989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.944831 (E_RNA) where: Base-Base interactions energy: -420.507 where: short stacking energy: -191.504 Base-Backbone interact. energy: -0.009 local terms energy: -179.428749 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -492.951976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.951976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.091991 (E_RNA) where: Base-Base interactions energy: -330.906 where: short stacking energy: -129.839 Base-Backbone interact. energy: -0.872 local terms energy: -161.313919 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -26.730 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: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -514.785929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.785929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.863112 (E_RNA) where: Base-Base interactions energy: -340.319 where: short stacking energy: -140.145 Base-Backbone interact. energy: -0.912 local terms energy: -173.632030 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -24.137 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: 301 Temperature: 1.250000 Total energy: -389.917318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.917318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.455080 (E_RNA) where: Base-Base interactions energy: -252.227 where: short stacking energy: -122.721 Base-Backbone interact. energy: -0.169 local terms energy: -138.058694 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -355.006133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.006133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.774491 (E_RNA) where: Base-Base interactions energy: -226.489 where: short stacking energy: -105.401 Base-Backbone interact. energy: 0.098 local terms energy: -129.382801 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -19.112 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: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -327.123240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.123240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.444209 (E_RNA) where: Base-Base interactions energy: -201.079 where: short stacking energy: -77.581 Base-Backbone interact. energy: -1.124 local terms energy: -125.241484 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -13.628 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: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -667.121682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.121682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.388662 (E_RNA) where: Base-Base interactions energy: -466.088 where: short stacking energy: -197.745 Base-Backbone interact. energy: -1.001 local terms energy: -200.300243 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -51.878 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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -644.124463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.124463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.241007 (E_RNA) where: Base-Base interactions energy: -447.211 where: short stacking energy: -198.336 Base-Backbone interact. energy: -1.015 local terms energy: -206.015621 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: 10.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -611.225665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.225665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.291131 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -183.824 Base-Backbone interact. energy: -0.411 local terms energy: -177.823433 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -46.920 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: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -555.285949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.285949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.348515 (E_RNA) where: Base-Base interactions energy: -368.358 where: short stacking energy: -157.144 Base-Backbone interact. energy: -1.283 local terms energy: -185.708165 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -38.571 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: 302 Temperature: 1.100000 Total energy: -618.991443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.991443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.483835 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -187.921 Base-Backbone interact. energy: -0.958 local terms energy: -185.112458 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -52.938 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: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -515.548137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.548137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.916718 (E_RNA) where: Base-Base interactions energy: -363.074 where: short stacking energy: -140.205 Base-Backbone interact. energy: -0.628 local terms energy: -152.214884 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -498.877890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.877890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.992143 (E_RNA) where: Base-Base interactions energy: -338.348 where: short stacking energy: -135.311 Base-Backbone interact. energy: 0.016 local terms energy: -160.660866 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -353.452830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.452830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.610070 (E_RNA) where: Base-Base interactions energy: -228.503 where: short stacking energy: -100.138 Base-Backbone interact. energy: -1.395 local terms energy: -123.712054 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -15.301 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: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -370.400478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.400478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.646463 (E_RNA) where: Base-Base interactions energy: -222.016 where: short stacking energy: -92.100 Base-Backbone interact. energy: -1.869 local terms energy: -146.761375 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -11.996 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -341.786831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.786831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.975225 (E_RNA) where: Base-Base interactions energy: -207.825 where: short stacking energy: -85.402 Base-Backbone interact. energy: 0.068 local terms energy: -134.218281 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -673.180158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.180158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.216218 (E_RNA) where: Base-Base interactions energy: -468.757 where: short stacking energy: -198.930 Base-Backbone interact. energy: -0.554 local terms energy: -203.905921 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -54.231 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: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -640.037917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.037917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.505632 (E_RNA) where: Base-Base interactions energy: -436.059 where: short stacking energy: -205.172 Base-Backbone interact. energy: -0.459 local terms energy: -203.987148 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -641.341059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.341059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.747390 (E_RNA) where: Base-Base interactions energy: -450.210 where: short stacking energy: -206.962 Base-Backbone interact. energy: 1.854 local terms energy: -202.391195 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 9.406 (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: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -636.342709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.342709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.438102 (E_RNA) where: Base-Base interactions energy: -454.446 where: short stacking energy: -177.795 Base-Backbone interact. energy: 1.965 local terms energy: -183.956815 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -540.258919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.258919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.358354 (E_RNA) where: Base-Base interactions energy: -352.265 where: short stacking energy: -149.734 Base-Backbone interact. energy: -1.192 local terms energy: -186.901830 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -44.287 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: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -502.526638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.526638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.607171 (E_RNA) where: Base-Base interactions energy: -355.389 where: short stacking energy: -146.423 Base-Backbone interact. energy: 1.688 local terms energy: -148.905696 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -517.209312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.209312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.528382 (E_RNA) where: Base-Base interactions energy: -367.770 where: short stacking energy: -150.615 Base-Backbone interact. energy: 0.396 local terms energy: -150.154181 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -31.202 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: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -414.456241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.456241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.547734 (E_RNA) where: Base-Base interactions energy: -258.447 where: short stacking energy: -103.017 Base-Backbone interact. energy: -0.208 local terms energy: -155.893095 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -16.752 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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -342.742486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.742486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.853743 (E_RNA) where: Base-Base interactions energy: -208.239 where: short stacking energy: -106.609 Base-Backbone interact. energy: -1.012 local terms energy: -133.602677 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -25.073 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: 303 Temperature: 1.350000 Total energy: -328.366860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.366860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.722744 (E_RNA) where: Base-Base interactions energy: -201.426 where: short stacking energy: -105.327 Base-Backbone interact. energy: -0.451 local terms energy: -126.845773 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -16.681 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: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -685.770467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.770467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.077857 (E_RNA) where: Base-Base interactions energy: -483.287 where: short stacking energy: -214.213 Base-Backbone interact. energy: 0.855 local terms energy: -203.646222 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -58.179 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -644.120069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.120069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.897524 (E_RNA) where: Base-Base interactions energy: -434.105 where: short stacking energy: -195.660 Base-Backbone interact. energy: -0.300 local terms energy: -210.492016 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -56.488 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -653.650922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.650922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.704356 (E_RNA) where: Base-Base interactions energy: -465.012 where: short stacking energy: -191.984 Base-Backbone interact. energy: -0.925 local terms energy: -187.767581 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -53.197 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: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -615.716965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.716965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.456374 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -180.541 Base-Backbone interact. energy: -0.734 local terms energy: -192.874236 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: 9.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -530.537483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.537483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.753560 (E_RNA) where: Base-Base interactions energy: -344.541 where: short stacking energy: -158.452 Base-Backbone interact. energy: -1.263 local terms energy: -184.949720 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -36.188 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: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -533.629334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.629334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.786079 (E_RNA) where: Base-Base interactions energy: -356.818 where: short stacking energy: -150.122 Base-Backbone interact. energy: -1.204 local terms energy: -175.763932 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -508.585636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.585636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.210080 (E_RNA) where: Base-Base interactions energy: -341.505 where: short stacking energy: -150.764 Base-Backbone interact. energy: -1.011 local terms energy: -166.693929 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -439.913894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.913894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.339269 (E_RNA) where: Base-Base interactions energy: -286.131 where: short stacking energy: -109.074 Base-Backbone interact. energy: -0.845 local terms energy: -153.363901 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -22.366 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: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -355.070716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.070716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.117161 (E_RNA) where: Base-Base interactions energy: -210.435 where: short stacking energy: -102.412 Base-Backbone interact. energy: 1.088 local terms energy: -145.770038 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -324.181136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.181136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.331897 (E_RNA) where: Base-Base interactions energy: -191.190 where: short stacking energy: -94.338 Base-Backbone interact. energy: 1.382 local terms energy: -134.523458 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -680.130582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.130582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.171252 (E_RNA) where: Base-Base interactions energy: -471.798 where: short stacking energy: -206.354 Base-Backbone interact. energy: 1.411 local terms energy: -209.784878 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -684.859986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.859986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.023670 (E_RNA) where: Base-Base interactions energy: -474.026 where: short stacking energy: -204.024 Base-Backbone interact. energy: -0.883 local terms energy: -210.115502 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -58.433 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: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -629.142151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.142151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.609199 (E_RNA) where: Base-Base interactions energy: -430.117 where: short stacking energy: -194.110 Base-Backbone interact. energy: -0.652 local terms energy: -198.840911 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -57.646 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -611.736166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.736166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.209437 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -181.060 Base-Backbone interact. energy: -1.004 local terms energy: -195.942826 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 9.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -551.165669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.165669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.335173 (E_RNA) where: Base-Base interactions energy: -385.969 where: short stacking energy: -164.332 Base-Backbone interact. energy: -1.968 local terms energy: -163.398909 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -512.514540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.514540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.842106 (E_RNA) where: Base-Base interactions energy: -347.917 where: short stacking energy: -148.567 Base-Backbone interact. energy: -0.412 local terms energy: -164.513564 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -35.046 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: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -515.704668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.704668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.804558 (E_RNA) where: Base-Base interactions energy: -362.448 where: short stacking energy: -152.173 Base-Backbone interact. energy: 0.059 local terms energy: -153.415581 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -32.592 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -433.017422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.017422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.113264 (E_RNA) where: Base-Base interactions energy: -285.686 where: short stacking energy: -124.651 Base-Backbone interact. energy: -1.199 local terms energy: -146.228779 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -29.759 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: 305 Temperature: 1.300000 Total energy: -350.655028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.655028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.272548 (E_RNA) where: Base-Base interactions energy: -216.559 where: short stacking energy: -111.841 Base-Backbone interact. energy: -0.517 local terms energy: -134.196851 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -19.684 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: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -331.390840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.390840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.131682 (E_RNA) where: Base-Base interactions energy: -204.089 where: short stacking energy: -96.795 Base-Backbone interact. energy: -0.299 local terms energy: -127.743556 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -684.138200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.138200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.280666 (E_RNA) where: Base-Base interactions energy: -483.888 where: short stacking energy: -196.084 Base-Backbone interact. energy: -0.254 local terms energy: -200.139352 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -50.817 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: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -663.583483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.583483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.615941 (E_RNA) where: Base-Base interactions energy: -457.916 where: short stacking energy: -200.740 Base-Backbone interact. energy: -0.593 local terms energy: -205.107236 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -56.546 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -625.118208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.118208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.832242 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -196.796 Base-Backbone interact. energy: -0.661 local terms energy: -193.289070 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -55.654 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -613.117560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.117560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.859677 (E_RNA) where: Base-Base interactions energy: -430.622 where: short stacking energy: -193.477 Base-Backbone interact. energy: -1.729 local terms energy: -190.508181 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 9.742 (S_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: 306 Temperature: 1.100000 Total energy: -526.143661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.143661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.182200 (E_RNA) where: Base-Base interactions energy: -367.342 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.993 local terms energy: -157.847150 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -469.837761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.837761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.057695 (E_RNA) where: Base-Base interactions energy: -295.503 where: short stacking energy: -128.046 Base-Backbone interact. energy: -0.669 local terms energy: -173.884863 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -31.212 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: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -511.307434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.307434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.506995 (E_RNA) where: Base-Base interactions energy: -342.773 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.911 local terms energy: -167.822905 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -398.394775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.394775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.759360 (E_RNA) where: Base-Base interactions energy: -256.122 where: short stacking energy: -118.535 Base-Backbone interact. energy: -0.447 local terms energy: -142.190487 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -24.473 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: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -369.668051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.668051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.854205 (E_RNA) where: Base-Base interactions energy: -222.307 where: short stacking energy: -118.966 Base-Backbone interact. energy: -0.246 local terms energy: -147.300490 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -28.264 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: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -380.069350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.069350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.378927 (E_RNA) where: Base-Base interactions energy: -249.118 where: short stacking energy: -102.380 Base-Backbone interact. energy: -0.691 local terms energy: -130.570469 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -15.546 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -687.922336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.922336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.983510 (E_RNA) where: Base-Base interactions energy: -482.008 where: short stacking energy: -208.472 Base-Backbone interact. energy: -1.580 local terms energy: -204.394849 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -63.078 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: 307 Temperature: 0.950000 Total energy: -663.241010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.241010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.481000 (E_RNA) where: Base-Base interactions energy: -462.112 where: short stacking energy: -209.439 Base-Backbone interact. energy: -0.743 local terms energy: -200.626496 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -50.190 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: 307 Temperature: 1.000000 Total energy: -627.880883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.880883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.549196 (E_RNA) where: Base-Base interactions energy: -439.563 where: short stacking energy: -178.925 Base-Backbone interact. energy: -1.889 local terms energy: -188.096676 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 1.668 (S_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: 307 Temperature: 1.050000 Total energy: -614.299652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.299652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.134646 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -182.797 Base-Backbone interact. energy: 0.433 local terms energy: -190.295386 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 9.835 (S_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: 307 Temperature: 1.100000 Total energy: -527.478324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.478324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.795246 (E_RNA) where: Base-Base interactions energy: -360.208 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.572 local terms energy: -167.014939 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -529.487407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.487407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.895853 (E_RNA) where: Base-Base interactions energy: -355.843 where: short stacking energy: -173.004 Base-Backbone interact. energy: 0.699 local terms energy: -174.752426 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -445.447165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.447165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.799401 (E_RNA) where: Base-Base interactions energy: -291.747 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.751 local terms energy: -153.302014 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -350.449881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.449881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.981670 (E_RNA) where: Base-Base interactions energy: -228.520 where: short stacking energy: -107.264 Base-Backbone interact. energy: -1.149 local terms energy: -121.313266 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -11.982 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -431.283315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.283315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.014923 (E_RNA) where: Base-Base interactions energy: -309.739 where: short stacking energy: -125.161 Base-Backbone interact. energy: 0.892 local terms energy: -123.168107 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -355.545079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.545079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.104410 (E_RNA) where: Base-Base interactions energy: -215.388 where: short stacking energy: -99.519 Base-Backbone interact. energy: -0.708 local terms energy: -140.008740 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -681.381366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.381366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.734560 (E_RNA) where: Base-Base interactions energy: -475.167 where: short stacking energy: -201.601 Base-Backbone interact. energy: -0.477 local terms energy: -206.089811 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -57.041 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -656.189658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.189658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.214686 (E_RNA) where: Base-Base interactions energy: -468.160 where: short stacking energy: -196.005 Base-Backbone interact. energy: -0.854 local terms energy: -187.200698 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.063 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: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -621.822445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.822445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.127742 (E_RNA) where: Base-Base interactions energy: -447.899 where: short stacking energy: -202.403 Base-Backbone interact. energy: 0.523 local terms energy: -184.751903 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 10.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -611.436134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.436134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.569644 (E_RNA) where: Base-Base interactions energy: -420.056 where: short stacking energy: -182.157 Base-Backbone interact. energy: -0.975 local terms energy: -191.539239 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -531.676778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.676778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.100477 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -147.333 Base-Backbone interact. energy: 0.532 local terms energy: -161.631013 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -37.802 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: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -490.457647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.457647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.615315 (E_RNA) where: Base-Base interactions energy: -319.484 where: short stacking energy: -137.584 Base-Backbone interact. energy: -0.994 local terms energy: -170.137374 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -31.416 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: 308 Temperature: 1.200000 Total energy: -450.896367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.896367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.465310 (E_RNA) where: Base-Base interactions energy: -284.041 where: short stacking energy: -157.570 Base-Backbone interact. energy: 0.897 local terms energy: -168.321818 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -418.449750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.449750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.022148 (E_RNA) where: Base-Base interactions energy: -267.444 where: short stacking energy: -114.287 Base-Backbone interact. energy: 0.945 local terms energy: -152.522723 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -354.028544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.028544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.237040 (E_RNA) where: Base-Base interactions energy: -223.556 where: short stacking energy: -112.924 Base-Backbone interact. energy: -0.844 local terms energy: -129.836606 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -15.857 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: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -321.339366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.339366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.402769 (E_RNA) where: Base-Base interactions energy: -202.210 where: short stacking energy: -88.664 Base-Backbone interact. energy: 0.931 local terms energy: -120.123869 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -676.478130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.478130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.584458 (E_RNA) where: Base-Base interactions energy: -466.732 where: short stacking energy: -204.220 Base-Backbone interact. energy: -0.911 local terms energy: -208.942127 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -57.098 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -664.872435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.872435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.940269 (E_RNA) where: Base-Base interactions energy: -472.629 where: short stacking energy: -193.935 Base-Backbone interact. energy: -0.617 local terms energy: -191.694472 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -637.412095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.412095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.597831 (E_RNA) where: Base-Base interactions energy: -447.196 where: short stacking energy: -204.520 Base-Backbone interact. energy: -0.257 local terms energy: -199.145080 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -52.995 Dist. restrs. and SS energy: 9.186 (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: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -617.145138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.145138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.391308 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -193.741 Base-Backbone interact. energy: -1.222 local terms energy: -174.328825 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -52.449 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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -566.159632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.159632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.648255 (E_RNA) where: Base-Base interactions energy: -404.995 where: short stacking energy: -161.018 Base-Backbone interact. energy: 2.279 local terms energy: -163.932900 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -453.400193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.400193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.835857 (E_RNA) where: Base-Base interactions energy: -278.760 where: short stacking energy: -120.017 Base-Backbone interact. energy: -0.357 local terms energy: -174.718716 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -488.628181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.628181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.689021 (E_RNA) where: Base-Base interactions energy: -322.455 where: short stacking energy: -133.202 Base-Backbone interact. energy: -0.997 local terms energy: -165.237268 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -23.742 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: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -356.918234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.918234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.945344 (E_RNA) where: Base-Base interactions energy: -216.805 where: short stacking energy: -109.575 Base-Backbone interact. energy: -0.695 local terms energy: -139.445301 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -377.491230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.491230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.595255 (E_RNA) where: Base-Base interactions energy: -231.440 where: short stacking energy: -115.617 Base-Backbone interact. energy: 0.254 local terms energy: -146.408499 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -28.844 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: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -366.050441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.050441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.158265 (E_RNA) where: Base-Base interactions energy: -216.379 where: short stacking energy: -117.739 Base-Backbone interact. energy: 0.857 local terms energy: -150.636596 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -23.901 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: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -671.776433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.776433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.378486 (E_RNA) where: Base-Base interactions energy: -469.136 where: short stacking energy: -191.372 Base-Backbone interact. energy: 1.341 local terms energy: -204.582619 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -673.742081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.742081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.881713 (E_RNA) where: Base-Base interactions energy: -469.341 where: short stacking energy: -208.775 Base-Backbone interact. energy: -0.073 local terms energy: -204.468262 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -58.519 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: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -617.750502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.750502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.881207 (E_RNA) where: Base-Base interactions energy: -428.496 where: short stacking energy: -185.234 Base-Backbone interact. energy: 0.455 local terms energy: -189.840938 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -618.991694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.991694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.350123 (E_RNA) where: Base-Base interactions energy: -436.358 where: short stacking energy: -192.853 Base-Backbone interact. energy: -1.843 local terms energy: -192.149496 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -57.675 Dist. restrs. and SS energy: 11.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -572.667049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.667049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.685225 (E_RNA) where: Base-Base interactions energy: -408.658 where: short stacking energy: -151.518 Base-Backbone interact. energy: -0.740 local terms energy: -163.286683 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -29.246 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: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -460.632693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.632693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.001173 (E_RNA) where: Base-Base interactions energy: -298.986 where: short stacking energy: -150.596 Base-Backbone interact. energy: -0.604 local terms energy: -161.410847 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -498.559004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.559004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.889929 (E_RNA) where: Base-Base interactions energy: -360.022 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.840 local terms energy: -138.028158 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -23.022 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: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -370.035250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.035250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.063864 (E_RNA) where: Base-Base interactions energy: -234.132 where: short stacking energy: -117.507 Base-Backbone interact. energy: -0.710 local terms energy: -135.221469 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -21.418 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: 310 Temperature: 1.300000 Total energy: -350.066826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.066826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.349571 (E_RNA) where: Base-Base interactions energy: -221.082 where: short stacking energy: -94.201 Base-Backbone interact. energy: 0.196 local terms energy: -129.463221 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -306.387791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.387791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.911046 (E_RNA) where: Base-Base interactions energy: -180.797 where: short stacking energy: -92.043 Base-Backbone interact. energy: 0.243 local terms energy: -128.357645 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -676.006447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.006447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.292973 (E_RNA) where: Base-Base interactions energy: -470.894 where: short stacking energy: -201.949 Base-Backbone interact. energy: -0.223 local terms energy: -205.176447 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -51.567 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: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -681.867362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.867362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.039072 (E_RNA) where: Base-Base interactions energy: -482.275 where: short stacking energy: -210.044 Base-Backbone interact. energy: -0.296 local terms energy: -199.468590 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -58.258 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: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -620.750036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.750036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.751779 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -183.148 Base-Backbone interact. energy: -0.919 local terms energy: -203.930651 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -48.871 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: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -600.920669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.920669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.492038 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -182.379 Base-Backbone interact. energy: -0.592 local terms energy: -187.226563 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -53.648 Dist. restrs. and SS energy: 9.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -537.795924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.795924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.917355 (E_RNA) where: Base-Base interactions energy: -366.404 where: short stacking energy: -140.159 Base-Backbone interact. energy: -0.945 local terms energy: -170.568102 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -34.372 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: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -505.688778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.688778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.443226 (E_RNA) where: Base-Base interactions energy: -332.114 where: short stacking energy: -133.508 Base-Backbone interact. energy: -2.289 local terms energy: -172.040911 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -20.256 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: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -421.907912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.907912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.240390 (E_RNA) where: Base-Base interactions energy: -279.313 where: short stacking energy: -134.077 Base-Backbone interact. energy: -0.201 local terms energy: -142.726853 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -360.568085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.568085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.870133 (E_RNA) where: Base-Base interactions energy: -212.718 where: short stacking energy: -99.742 Base-Backbone interact. energy: 2.143 local terms energy: -150.294826 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -14.297 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -359.120700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.120700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.851253 (E_RNA) where: Base-Base interactions energy: -210.880 where: short stacking energy: -120.156 Base-Backbone interact. energy: -0.574 local terms energy: -148.397289 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -361.302294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.302294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.609938 (E_RNA) where: Base-Base interactions energy: -214.284 where: short stacking energy: -106.487 Base-Backbone interact. energy: 0.578 local terms energy: -147.903890 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -27.840 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: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -677.459472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.459472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.826380 (E_RNA) where: Base-Base interactions energy: -471.000 where: short stacking energy: -208.745 Base-Backbone interact. energy: -0.408 local terms energy: -206.418592 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -56.089 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -679.717574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.717574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.049421 (E_RNA) where: Base-Base interactions energy: -480.956 where: short stacking energy: -206.795 Base-Backbone interact. energy: -0.388 local terms energy: -198.704729 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -50.703 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: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -616.355804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.355804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.942690 (E_RNA) where: Base-Base interactions energy: -437.821 where: short stacking energy: -189.774 Base-Backbone interact. energy: -1.293 local terms energy: -187.828884 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 10.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -615.720522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.720522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.231985 (E_RNA) where: Base-Base interactions energy: -418.404 where: short stacking energy: -192.019 Base-Backbone interact. energy: -0.391 local terms energy: -197.437594 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -544.079126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.079126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.079126 (E_RNA) where: Base-Base interactions energy: -367.282 where: short stacking energy: -148.535 Base-Backbone interact. energy: -1.782 local terms energy: -175.015027 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -36.680 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: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -519.115009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.115009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.265858 (E_RNA) where: Base-Base interactions energy: -351.237 where: short stacking energy: -160.340 Base-Backbone interact. energy: -2.041 local terms energy: -165.987717 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -392.533399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.533399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.663953 (E_RNA) where: Base-Base interactions energy: -237.898 where: short stacking energy: -114.811 Base-Backbone interact. energy: -0.679 local terms energy: -154.087347 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -20.056 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: 312 Temperature: 1.250000 Total energy: -367.733914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.733914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.925165 (E_RNA) where: Base-Base interactions energy: -229.696 where: short stacking energy: -113.646 Base-Backbone interact. energy: -0.590 local terms energy: -137.639550 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -23.075 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: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -342.296913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.296913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.342171 (E_RNA) where: Base-Base interactions energy: -215.332 where: short stacking energy: -100.018 Base-Backbone interact. energy: -0.625 local terms energy: -126.384633 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -11.314 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -366.141881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.141881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.386225 (E_RNA) where: Base-Base interactions energy: -238.785 where: short stacking energy: -102.318 Base-Backbone interact. energy: -0.549 local terms energy: -127.052536 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -681.901388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.901388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.063722 (E_RNA) where: Base-Base interactions energy: -475.671 where: short stacking energy: -203.940 Base-Backbone interact. energy: -1.065 local terms energy: -205.327641 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -55.696 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: 313 Temperature: 0.950000 Total energy: -623.983612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.983612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.033170 (E_RNA) where: Base-Base interactions energy: -447.262 where: short stacking energy: -192.725 Base-Backbone interact. energy: -1.459 local terms energy: -185.311599 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 10.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -637.301188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.301188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.301798 (E_RNA) where: Base-Base interactions energy: -453.697 where: short stacking energy: -193.731 Base-Backbone interact. energy: 4.218 local terms energy: -187.822167 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -45.625 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: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -603.339618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.339618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.412389 (E_RNA) where: Base-Base interactions energy: -399.008 where: short stacking energy: -173.840 Base-Backbone interact. energy: -1.620 local terms energy: -202.784009 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -531.203632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.203632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.305132 (E_RNA) where: Base-Base interactions energy: -362.842 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.310 local terms energy: -168.153267 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -36.380 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: 313 Temperature: 1.150000 Total energy: -520.623135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.623135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.701205 (E_RNA) where: Base-Base interactions energy: -355.011 where: short stacking energy: -142.825 Base-Backbone interact. energy: -1.677 local terms energy: -164.012598 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -413.184806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.184806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.222022 (E_RNA) where: Base-Base interactions energy: -263.668 where: short stacking energy: -135.319 Base-Backbone interact. energy: -0.922 local terms energy: -148.632603 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -31.427 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: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -343.643587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.643587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.710440 (E_RNA) where: Base-Base interactions energy: -206.545 where: short stacking energy: -103.791 Base-Backbone interact. energy: -0.766 local terms energy: -136.399159 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -17.272 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: 313 Temperature: 1.300000 Total energy: -347.852727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.852727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.923822 (E_RNA) where: Base-Base interactions energy: -210.619 where: short stacking energy: -97.081 Base-Backbone interact. energy: 0.517 local terms energy: -137.821970 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -10.091 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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -359.594317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.594317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.594317 (E_RNA) where: Base-Base interactions energy: -231.773 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.319 local terms energy: -127.502071 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -22.418 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: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -684.716787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.716787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.954417 (E_RNA) where: Base-Base interactions energy: -476.265 where: short stacking energy: -200.438 Base-Backbone interact. energy: 0.056 local terms energy: -208.745780 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -55.507 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: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -622.041811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.041811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.261483 (E_RNA) where: Base-Base interactions energy: -439.697 where: short stacking energy: -189.283 Base-Backbone interact. energy: 0.274 local terms energy: -192.839157 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 10.220 (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: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -648.370718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.370718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.515988 (E_RNA) where: Base-Base interactions energy: -463.918 where: short stacking energy: -203.489 Base-Backbone interact. energy: 2.004 local terms energy: -186.602087 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -53.577 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: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -590.045687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.045687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.201916 (E_RNA) where: Base-Base interactions energy: -398.148 where: short stacking energy: -169.316 Base-Backbone interact. energy: -2.299 local terms energy: -189.755044 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -528.871284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.871284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.422259 (E_RNA) where: Base-Base interactions energy: -360.656 where: short stacking energy: -165.437 Base-Backbone interact. energy: -1.071 local terms energy: -167.695354 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -510.693017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.693017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.814218 (E_RNA) where: Base-Base interactions energy: -363.283 where: short stacking energy: -145.369 Base-Backbone interact. energy: -0.704 local terms energy: -146.827019 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -424.612547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.612547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.827277 (E_RNA) where: Base-Base interactions energy: -263.389 where: short stacking energy: -116.451 Base-Backbone interact. energy: -0.048 local terms energy: -161.390066 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -27.945 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: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -379.886940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.886940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.014355 (E_RNA) where: Base-Base interactions energy: -236.331 where: short stacking energy: -123.203 Base-Backbone interact. energy: -0.308 local terms energy: -143.374790 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -362.295867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.295867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.604426 (E_RNA) where: Base-Base interactions energy: -213.075 where: short stacking energy: -110.841 Base-Backbone interact. energy: -0.581 local terms energy: -148.948708 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -25.591 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: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -329.945251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.945251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.393522 (E_RNA) where: Base-Base interactions energy: -194.171 where: short stacking energy: -102.309 Base-Backbone interact. energy: -1.015 local terms energy: -135.207108 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -692.771288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.771288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.839957 (E_RNA) where: Base-Base interactions energy: -489.028 where: short stacking energy: -213.232 Base-Backbone interact. energy: 3.934 local terms energy: -207.746650 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -57.937 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: 315 Temperature: 0.950000 Total energy: -651.620574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.620574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.734775 (E_RNA) where: Base-Base interactions energy: -456.356 where: short stacking energy: -192.352 Base-Backbone interact. energy: -0.871 local terms energy: -194.507681 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -50.555 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: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -625.025883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.025883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.986796 (E_RNA) where: Base-Base interactions energy: -448.218 where: short stacking energy: -204.477 Base-Backbone interact. energy: 0.143 local terms energy: -186.911545 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 9.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -603.245222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.245222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.285398 (E_RNA) where: Base-Base interactions energy: -431.528 where: short stacking energy: -177.702 Base-Backbone interact. energy: 0.693 local terms energy: -172.450089 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -42.716 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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -540.735062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.735062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.231677 (E_RNA) where: Base-Base interactions energy: -363.884 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.791 local terms energy: -176.556811 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -33.000 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: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -541.910111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.910111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.255704 (E_RNA) where: Base-Base interactions energy: -384.637 where: short stacking energy: -145.865 Base-Backbone interact. energy: -0.786 local terms energy: -156.832692 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -32.013 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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -406.939411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.939411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.509120 (E_RNA) where: Base-Base interactions energy: -255.397 where: short stacking energy: -107.562 Base-Backbone interact. energy: -0.594 local terms energy: -151.518458 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -24.947 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: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -379.724422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.724422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.743785 (E_RNA) where: Base-Base interactions energy: -241.559 where: short stacking energy: -125.143 Base-Backbone interact. energy: -0.666 local terms energy: -137.519567 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -363.313806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.313806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.497184 (E_RNA) where: Base-Base interactions energy: -217.079 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.479 local terms energy: -145.939346 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -347.653161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.653161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.812508 (E_RNA) where: Base-Base interactions energy: -210.594 where: short stacking energy: -95.067 Base-Backbone interact. energy: 1.144 local terms energy: -138.362715 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -663.574040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.574040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.587936 (E_RNA) where: Base-Base interactions energy: -452.911 where: short stacking energy: -185.543 Base-Backbone interact. energy: -0.888 local terms energy: -209.789006 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -50.028 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -672.827037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.827037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.874256 (E_RNA) where: Base-Base interactions energy: -472.950 where: short stacking energy: -207.049 Base-Backbone interact. energy: -1.226 local terms energy: -198.698446 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -626.081177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.081177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.157144 (E_RNA) where: Base-Base interactions energy: -438.659 where: short stacking energy: -187.958 Base-Backbone interact. energy: -0.168 local terms energy: -187.330129 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -46.748 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: 316 Temperature: 1.050000 Total energy: -609.505640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.505640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.511692 (E_RNA) where: Base-Base interactions energy: -444.114 where: short stacking energy: -179.889 Base-Backbone interact. energy: -0.416 local terms energy: -174.981554 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 10.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -526.900199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.900199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.357460 (E_RNA) where: Base-Base interactions energy: -353.173 where: short stacking energy: -145.607 Base-Backbone interact. energy: -1.477 local terms energy: -172.707662 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -32.707 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: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -506.121019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.121019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.258002 (E_RNA) where: Base-Base interactions energy: -337.998 where: short stacking energy: -136.871 Base-Backbone interact. energy: -1.663 local terms energy: -166.597345 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -25.360 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: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -399.587103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.587103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.841147 (E_RNA) where: Base-Base interactions energy: -246.496 where: short stacking energy: -110.198 Base-Backbone interact. energy: -0.892 local terms energy: -152.452890 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -364.678976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.678976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.843691 (E_RNA) where: Base-Base interactions energy: -210.068 where: short stacking energy: -105.220 Base-Backbone interact. energy: -0.230 local terms energy: -154.545892 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -349.330726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.330726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.588764 (E_RNA) where: Base-Base interactions energy: -220.767 where: short stacking energy: -104.515 Base-Backbone interact. energy: -0.652 local terms energy: -128.169276 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -21.103 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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -332.918831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.918831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.415746 (E_RNA) where: Base-Base interactions energy: -205.397 where: short stacking energy: -99.234 Base-Backbone interact. energy: 0.148 local terms energy: -128.166709 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -665.121181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.121181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.247916 (E_RNA) where: Base-Base interactions energy: -465.934 where: short stacking energy: -205.090 Base-Backbone interact. energy: 1.783 local terms energy: -201.096863 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -53.395 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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -673.669369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.669369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.743537 (E_RNA) where: Base-Base interactions energy: -474.019 where: short stacking energy: -208.956 Base-Backbone interact. energy: 0.509 local terms energy: -200.233488 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -57.976 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -612.495516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.495516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.700807 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -183.174 Base-Backbone interact. energy: 0.803 local terms energy: -182.395149 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -614.300102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.300102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.313086 (E_RNA) where: Base-Base interactions energy: -444.656 where: short stacking energy: -194.257 Base-Backbone interact. energy: 0.815 local terms energy: -180.472258 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 10.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -517.712716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.712716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.974529 (E_RNA) where: Base-Base interactions energy: -347.673 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.475 local terms energy: -169.827230 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -31.164 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: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -523.416941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.416941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.740477 (E_RNA) where: Base-Base interactions energy: -355.667 where: short stacking energy: -149.249 Base-Backbone interact. energy: -1.816 local terms energy: -166.257619 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -32.662 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: 317 Temperature: 1.200000 Total energy: -434.405602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.405602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.541935 (E_RNA) where: Base-Base interactions energy: -281.437 where: short stacking energy: -133.770 Base-Backbone interact. energy: -0.287 local terms energy: -152.818534 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -35.745 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: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -370.931357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.931357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.986403 (E_RNA) where: Base-Base interactions energy: -228.239 where: short stacking energy: -118.066 Base-Backbone interact. energy: -0.407 local terms energy: -142.339600 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -346.139888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.139888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.192771 (E_RNA) where: Base-Base interactions energy: -224.244 where: short stacking energy: -99.248 Base-Backbone interact. energy: 1.158 local terms energy: -123.106480 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -7.527 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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -316.554027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.554027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.691602 (E_RNA) where: Base-Base interactions energy: -189.509 where: short stacking energy: -88.406 Base-Backbone interact. energy: 1.750 local terms energy: -128.932677 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -682.692322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.692322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.972221 (E_RNA) where: Base-Base interactions energy: -468.417 where: short stacking energy: -213.300 Base-Backbone interact. energy: -0.709 local terms energy: -213.845608 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -57.646 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: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -649.701586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.701586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.029680 (E_RNA) where: Base-Base interactions energy: -451.782 where: short stacking energy: -192.716 Base-Backbone interact. energy: -0.228 local terms energy: -198.019510 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -624.817739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.817739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.527470 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -193.706 Base-Backbone interact. energy: -2.052 local terms energy: -202.439205 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 9.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -594.204411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.204411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.365345 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -170.184 Base-Backbone interact. energy: -1.088 local terms energy: -174.196116 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -542.272545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.272545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.380054 (E_RNA) where: Base-Base interactions energy: -383.940 where: short stacking energy: -167.847 Base-Backbone interact. energy: 2.824 local terms energy: -161.264527 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -38.346 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: 318 Temperature: 1.150000 Total energy: -510.671195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.671195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.812282 (E_RNA) where: Base-Base interactions energy: -339.662 where: short stacking energy: -133.572 Base-Backbone interact. energy: -0.372 local terms energy: -170.778727 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -34.284 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: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -487.396878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.396878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.936889 (E_RNA) where: Base-Base interactions energy: -342.088 where: short stacking energy: -143.692 Base-Backbone interact. energy: -0.869 local terms energy: -144.979603 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -34.808 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: 318 Temperature: 1.250000 Total energy: -383.747625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.747625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.874098 (E_RNA) where: Base-Base interactions energy: -247.201 where: short stacking energy: -120.531 Base-Backbone interact. energy: 0.133 local terms energy: -136.806270 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -361.896662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.896662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.161540 (E_RNA) where: Base-Base interactions energy: -224.949 where: short stacking energy: -95.630 Base-Backbone interact. energy: 0.146 local terms energy: -137.358080 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -9.985 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -380.016413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.016413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.153023 (E_RNA) where: Base-Base interactions energy: -261.060 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.513 local terms energy: -118.579727 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -20.857 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: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -677.615812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.615812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.663977 (E_RNA) where: Base-Base interactions energy: -474.330 where: short stacking energy: -196.943 Base-Backbone interact. energy: -1.333 local terms energy: -202.001646 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -647.479045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.479045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.499897 (E_RNA) where: Base-Base interactions energy: -452.955 where: short stacking energy: -181.700 Base-Backbone interact. energy: -0.571 local terms energy: -193.974064 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -55.159 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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -647.476261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.476261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.517447 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -198.866 Base-Backbone interact. energy: -1.341 local terms energy: -211.960778 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -56.554 Dist. restrs. and SS energy: 10.041 (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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -623.209468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.209468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.361418 (E_RNA) where: Base-Base interactions energy: -425.296 where: short stacking energy: -181.124 Base-Backbone interact. energy: -0.809 local terms energy: -197.256789 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -526.471452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.471452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.499660 (E_RNA) where: Base-Base interactions energy: -356.367 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.818 local terms energy: -169.314322 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -36.395 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: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -521.092360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.092360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.169503 (E_RNA) where: Base-Base interactions energy: -355.749 where: short stacking energy: -147.975 Base-Backbone interact. energy: -1.010 local terms energy: -164.410809 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -477.576187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.576187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.630557 (E_RNA) where: Base-Base interactions energy: -322.691 where: short stacking energy: -130.046 Base-Backbone interact. energy: -0.669 local terms energy: -154.270008 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -396.879411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.879411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.290664 (E_RNA) where: Base-Base interactions energy: -240.247 where: short stacking energy: -110.923 Base-Backbone interact. energy: 0.750 local terms energy: -157.794057 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -343.872687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.872687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.108390 (E_RNA) where: Base-Base interactions energy: -218.311 where: short stacking energy: -95.778 Base-Backbone interact. energy: -0.175 local terms energy: -125.621495 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -370.128935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.128935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.348403 (E_RNA) where: Base-Base interactions energy: -235.796 where: short stacking energy: -91.230 Base-Backbone interact. energy: 0.064 local terms energy: -134.616179 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -12.507 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: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -676.179146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.179146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.418658 (E_RNA) where: Base-Base interactions energy: -463.501 where: short stacking energy: -196.993 Base-Backbone interact. energy: -0.265 local terms energy: -212.652736 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -57.961 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -667.776446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.776446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.017643 (E_RNA) where: Base-Base interactions energy: -455.432 where: short stacking energy: -197.898 Base-Backbone interact. energy: -0.563 local terms energy: -212.022289 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -624.517348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.517348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.555752 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -177.013 Base-Backbone interact. energy: 0.863 local terms energy: -204.703058 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -49.522 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: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -626.196607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.196607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.355684 (E_RNA) where: Base-Base interactions energy: -441.183 where: short stacking energy: -194.884 Base-Backbone interact. energy: 0.847 local terms energy: -196.018900 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -551.503021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.503021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.682201 (E_RNA) where: Base-Base interactions energy: -372.177 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.678 local terms energy: -178.827787 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -40.281 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: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -520.142744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.142744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.446406 (E_RNA) where: Base-Base interactions energy: -368.392 where: short stacking energy: -138.619 Base-Backbone interact. energy: -1.334 local terms energy: -150.720018 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -21.521 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: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -483.699015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.699015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.057197 (E_RNA) where: Base-Base interactions energy: -314.826 where: short stacking energy: -141.893 Base-Backbone interact. energy: 0.309 local terms energy: -169.540652 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -361.365239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.365239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.595915 (E_RNA) where: Base-Base interactions energy: -210.122 where: short stacking energy: -97.180 Base-Backbone interact. energy: -0.474 local terms energy: -150.999998 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -356.783550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.783550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.060823 (E_RNA) where: Base-Base interactions energy: -206.100 where: short stacking energy: -104.954 Base-Backbone interact. energy: -0.277 local terms energy: -150.684403 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -22.669 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: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -329.254916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.254916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.593891 (E_RNA) where: Base-Base interactions energy: -200.205 where: short stacking energy: -92.104 Base-Backbone interact. energy: 2.537 local terms energy: -131.926428 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -666.284556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.284556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.402083 (E_RNA) where: Base-Base interactions energy: -462.275 where: short stacking energy: -205.839 Base-Backbone interact. energy: -0.637 local terms energy: -203.489806 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -55.273 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: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -656.456024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.456024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.534213 (E_RNA) where: Base-Base interactions energy: -455.350 where: short stacking energy: -191.595 Base-Backbone interact. energy: -0.342 local terms energy: -200.841898 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -54.574 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -634.315256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.315256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.089106 (E_RNA) where: Base-Base interactions energy: -448.830 where: short stacking energy: -190.795 Base-Backbone interact. energy: -0.328 local terms energy: -185.931845 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -621.034226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.034226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.656454 (E_RNA) where: Base-Base interactions energy: -443.635 where: short stacking energy: -202.897 Base-Backbone interact. energy: -1.620 local terms energy: -186.401106 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 10.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -557.212744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.212744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.350728 (E_RNA) where: Base-Base interactions energy: -380.486 where: short stacking energy: -162.617 Base-Backbone interact. energy: -1.443 local terms energy: -175.421639 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -41.417 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: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -524.406505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.406505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.492447 (E_RNA) where: Base-Base interactions energy: -384.361 where: short stacking energy: -160.719 Base-Backbone interact. energy: 0.323 local terms energy: -140.453557 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -31.219 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: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -465.271614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.271614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.548171 (E_RNA) where: Base-Base interactions energy: -301.393 where: short stacking energy: -129.890 Base-Backbone interact. energy: 0.067 local terms energy: -164.221626 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -30.436 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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -361.962982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.962982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.992998 (E_RNA) where: Base-Base interactions energy: -220.221 where: short stacking energy: -111.379 Base-Backbone interact. energy: 1.942 local terms energy: -143.713160 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -22.311 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: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -351.274066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.274066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.399897 (E_RNA) where: Base-Base interactions energy: -202.622 where: short stacking energy: -101.254 Base-Backbone interact. energy: -1.042 local terms energy: -147.735480 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -23.907 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: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -358.363585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.363585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.774872 (E_RNA) where: Base-Base interactions energy: -229.490 where: short stacking energy: -105.726 Base-Backbone interact. energy: -0.639 local terms energy: -128.645669 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -21.033 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: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -659.788724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.788724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.875738 (E_RNA) where: Base-Base interactions energy: -446.807 where: short stacking energy: -184.094 Base-Backbone interact. energy: 0.371 local terms energy: -213.440218 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -653.513518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.513518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.816088 (E_RNA) where: Base-Base interactions energy: -453.802 where: short stacking energy: -192.339 Base-Backbone interact. energy: -0.365 local terms energy: -199.648987 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -48.910 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: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -643.522086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.522086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.571961 (E_RNA) where: Base-Base interactions energy: -450.015 where: short stacking energy: -202.118 Base-Backbone interact. energy: -1.629 local terms energy: -201.927898 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 10.050 (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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -614.516032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.516032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.793962 (E_RNA) where: Base-Base interactions energy: -440.786 where: short stacking energy: -186.776 Base-Backbone interact. energy: -1.837 local terms energy: -172.171654 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -45.198 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: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -541.066660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.066660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.298444 (E_RNA) where: Base-Base interactions energy: -371.717 where: short stacking energy: -174.399 Base-Backbone interact. energy: -2.378 local terms energy: -167.203523 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -39.875 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: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -518.397344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.397344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.481483 (E_RNA) where: Base-Base interactions energy: -354.599 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.325 local terms energy: -163.557956 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -465.735876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.735876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.020254 (E_RNA) where: Base-Base interactions energy: -305.216 where: short stacking energy: -139.405 Base-Backbone interact. energy: -0.621 local terms energy: -160.183393 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -37.444 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: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -378.861410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.861410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.208604 (E_RNA) where: Base-Base interactions energy: -246.849 where: short stacking energy: -123.149 Base-Backbone interact. energy: 0.222 local terms energy: -132.580722 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -351.943506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.943506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.168753 (E_RNA) where: Base-Base interactions energy: -217.095 where: short stacking energy: -110.470 Base-Backbone interact. energy: -0.276 local terms energy: -134.797191 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -15.915 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: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -315.415166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.415166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.815358 (E_RNA) where: Base-Base interactions energy: -191.430 where: short stacking energy: -96.953 Base-Backbone interact. energy: 1.718 local terms energy: -126.103154 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -660.077935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.077935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.125858 (E_RNA) where: Base-Base interactions energy: -451.350 where: short stacking energy: -192.572 Base-Backbone interact. energy: -1.294 local terms energy: -207.481262 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -641.415586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.415586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.117403 (E_RNA) where: Base-Base interactions energy: -447.019 where: short stacking energy: -193.837 Base-Backbone interact. energy: -0.071 local terms energy: -205.027765 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -57.915 Dist. restrs. and SS energy: 10.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -653.617237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.617237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.842807 (E_RNA) where: Base-Base interactions energy: -450.650 where: short stacking energy: -206.329 Base-Backbone interact. energy: -1.007 local terms energy: -202.185771 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -59.818 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -623.839944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.839944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.954394 (E_RNA) where: Base-Base interactions energy: -440.274 where: short stacking energy: -178.805 Base-Backbone interact. energy: 1.780 local terms energy: -185.460074 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -576.593200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.593200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.915992 (E_RNA) where: Base-Base interactions energy: -387.970 where: short stacking energy: -162.771 Base-Backbone interact. energy: 0.948 local terms energy: -189.894014 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -510.010805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.010805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.045224 (E_RNA) where: Base-Base interactions energy: -343.532 where: short stacking energy: -140.813 Base-Backbone interact. energy: -2.023 local terms energy: -164.490663 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -33.816 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: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -496.181502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.181502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.182374 (E_RNA) where: Base-Base interactions energy: -344.250 where: short stacking energy: -140.835 Base-Backbone interact. energy: -1.559 local terms energy: -150.373670 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -26.039 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: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -399.330973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.330973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.637435 (E_RNA) where: Base-Base interactions energy: -231.521 where: short stacking energy: -123.138 Base-Backbone interact. energy: -0.563 local terms energy: -167.553190 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -371.765591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.765591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.347754 (E_RNA) where: Base-Base interactions energy: -238.025 where: short stacking energy: -105.094 Base-Backbone interact. energy: 1.615 local terms energy: -135.937498 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -292.464885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.464885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.792708 (E_RNA) where: Base-Base interactions energy: -168.577 where: short stacking energy: -79.927 Base-Backbone interact. energy: -0.066 local terms energy: -132.149660 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -659.360565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.360565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.801799 (E_RNA) where: Base-Base interactions energy: -455.618 where: short stacking energy: -194.289 Base-Backbone interact. energy: -0.541 local terms energy: -203.643004 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -643.819429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.819429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.253674 (E_RNA) where: Base-Base interactions energy: -445.116 where: short stacking energy: -209.837 Base-Backbone interact. energy: -0.266 local terms energy: -209.871696 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -56.922 Dist. restrs. and SS energy: 11.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -657.399272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.399272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.520778 (E_RNA) where: Base-Base interactions energy: -455.568 where: short stacking energy: -199.740 Base-Backbone interact. energy: 0.743 local terms energy: -202.695971 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -623.935460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.935460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.243008 (E_RNA) where: Base-Base interactions energy: -436.066 where: short stacking energy: -184.135 Base-Backbone interact. energy: -1.766 local terms energy: -186.411343 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -55.482 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -545.523777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.523777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.565767 (E_RNA) where: Base-Base interactions energy: -375.338 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.867 local terms energy: -169.361039 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -33.915 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: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -491.501923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.501923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.767436 (E_RNA) where: Base-Base interactions energy: -325.348 where: short stacking energy: -139.212 Base-Backbone interact. energy: 1.005 local terms energy: -167.425274 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -32.310 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: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -501.353031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.353031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.910661 (E_RNA) where: Base-Base interactions energy: -338.741 where: short stacking energy: -146.676 Base-Backbone interact. energy: 2.024 local terms energy: -165.194130 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -401.407278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.407278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.980254 (E_RNA) where: Base-Base interactions energy: -232.971 where: short stacking energy: -115.421 Base-Backbone interact. energy: -0.386 local terms energy: -168.623372 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -382.243084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.243084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.294593 (E_RNA) where: Base-Base interactions energy: -231.773 where: short stacking energy: -109.097 Base-Backbone interact. energy: -0.595 local terms energy: -149.926257 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -30.746 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: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -335.378392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.378392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.478488 (E_RNA) where: Base-Base interactions energy: -197.519 where: short stacking energy: -77.348 Base-Backbone interact. energy: 0.142 local terms energy: -138.100786 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -13.214 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -675.017883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.017883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.158707 (E_RNA) where: Base-Base interactions energy: -465.949 where: short stacking energy: -191.399 Base-Backbone interact. energy: -0.050 local terms energy: -209.159786 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -670.995422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.995422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.125458 (E_RNA) where: Base-Base interactions energy: -467.617 where: short stacking energy: -206.916 Base-Backbone interact. energy: -0.746 local terms energy: -202.762797 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -627.464332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.464332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.571654 (E_RNA) where: Base-Base interactions energy: -441.473 where: short stacking energy: -197.865 Base-Backbone interact. energy: -0.240 local terms energy: -194.858333 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -57.853 Dist. restrs. and SS energy: 9.107 (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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -614.123856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.123856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.740025 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -179.591 Base-Backbone interact. energy: -1.395 local terms energy: -187.328949 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -46.929 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: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -543.303153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.303153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.962204 (E_RNA) where: Base-Base interactions energy: -366.909 where: short stacking energy: -165.540 Base-Backbone interact. energy: -1.218 local terms energy: -175.835158 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -475.331331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.331331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.471939 (E_RNA) where: Base-Base interactions energy: -326.494 where: short stacking energy: -136.416 Base-Backbone interact. energy: -1.378 local terms energy: -147.600164 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -498.313423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.313423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.586202 (E_RNA) where: Base-Base interactions energy: -340.269 where: short stacking energy: -123.769 Base-Backbone interact. energy: -1.912 local terms energy: -156.405298 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -24.944 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: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -349.575605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.575605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.622061 (E_RNA) where: Base-Base interactions energy: -206.061 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.489 local terms energy: -143.072100 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -16.458 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: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -382.358699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.358699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.106721 (E_RNA) where: Base-Base interactions energy: -245.442 where: short stacking energy: -104.794 Base-Backbone interact. energy: -0.629 local terms energy: -138.036362 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -20.242 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: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -337.928713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.928713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.966985 (E_RNA) where: Base-Base interactions energy: -207.680 where: short stacking energy: -111.453 Base-Backbone interact. energy: 2.558 local terms energy: -132.845531 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -22.491 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: 326 Temperature: 0.900000 Total energy: -676.273205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.273205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.325232 (E_RNA) where: Base-Base interactions energy: -476.720 where: short stacking energy: -191.826 Base-Backbone interact. energy: 1.108 local terms energy: -200.713297 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -669.382287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.382287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.415904 (E_RNA) where: Base-Base interactions energy: -472.194 where: short stacking energy: -202.163 Base-Backbone interact. energy: -0.465 local terms energy: -196.757094 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -53.071 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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -618.485674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.485674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.613597 (E_RNA) where: Base-Base interactions energy: -435.629 where: short stacking energy: -189.531 Base-Backbone interact. energy: -1.182 local terms energy: -181.802988 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -606.873009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.873009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.947731 (E_RNA) where: Base-Base interactions energy: -424.911 where: short stacking energy: -207.001 Base-Backbone interact. energy: -0.577 local terms energy: -193.460298 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -57.262 Dist. restrs. and SS energy: 12.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -537.257958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.257958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.400211 (E_RNA) where: Base-Base interactions energy: -368.019 where: short stacking energy: -156.985 Base-Backbone interact. energy: -1.882 local terms energy: -167.499716 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -32.491 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: 326 Temperature: 1.150000 Total energy: -481.389032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.389032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.503246 (E_RNA) where: Base-Base interactions energy: -331.439 where: short stacking energy: -150.458 Base-Backbone interact. energy: -0.720 local terms energy: -149.344632 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -33.065 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: 326 Temperature: 1.200000 Total energy: -475.077359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.077359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.328729 (E_RNA) where: Base-Base interactions energy: -314.771 where: short stacking energy: -135.025 Base-Backbone interact. energy: -0.058 local terms energy: -160.500555 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -27.864 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: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -380.618065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.618065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.715543 (E_RNA) where: Base-Base interactions energy: -229.223 where: short stacking energy: -106.415 Base-Backbone interact. energy: 3.598 local terms energy: -155.090120 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -340.582363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.582363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.905632 (E_RNA) where: Base-Base interactions energy: -207.406 where: short stacking energy: -87.331 Base-Backbone interact. energy: -0.349 local terms energy: -133.150602 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -336.953991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.953991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.080195 (E_RNA) where: Base-Base interactions energy: -208.406 where: short stacking energy: -113.371 Base-Backbone interact. energy: -0.273 local terms energy: -128.401417 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -16.231 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: 327 Temperature: 0.900000 Total energy: -672.757583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.757583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.893984 (E_RNA) where: Base-Base interactions energy: -458.892 where: short stacking energy: -199.744 Base-Backbone interact. energy: -0.595 local terms energy: -213.407450 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -59.067 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -624.103017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.103017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.341217 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -189.225 Base-Backbone interact. energy: -0.232 local terms energy: -198.465776 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -55.899 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: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -673.208341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.208341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.223396 (E_RNA) where: Base-Base interactions energy: -472.995 where: short stacking energy: -207.055 Base-Backbone interact. energy: -1.237 local terms energy: -198.991141 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -56.087 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -633.036112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.036112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.049270 (E_RNA) where: Base-Base interactions energy: -439.082 where: short stacking energy: -196.125 Base-Backbone interact. energy: -0.728 local terms energy: -204.239121 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -55.379 Dist. restrs. and SS energy: 11.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -535.747640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.747640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.864966 (E_RNA) where: Base-Base interactions energy: -370.614 where: short stacking energy: -164.541 Base-Backbone interact. energy: 2.409 local terms energy: -167.660515 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -37.976 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: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -464.485251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.485251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.917024 (E_RNA) where: Base-Base interactions energy: -300.097 where: short stacking energy: -127.676 Base-Backbone interact. energy: -0.399 local terms energy: -164.421261 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -521.180431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.180431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.331018 (E_RNA) where: Base-Base interactions energy: -339.158 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.988 local terms energy: -181.184774 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -33.188 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: 327 Temperature: 1.250000 Total energy: -416.500746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.500746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.159334 (E_RNA) where: Base-Base interactions energy: -269.130 where: short stacking energy: -124.888 Base-Backbone interact. energy: -0.368 local terms energy: -147.661497 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -381.481404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.481404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.564973 (E_RNA) where: Base-Base interactions energy: -242.695 where: short stacking energy: -114.294 Base-Backbone interact. energy: -0.699 local terms energy: -138.170449 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -341.994772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.994772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.765369 (E_RNA) where: Base-Base interactions energy: -205.041 where: short stacking energy: -101.076 Base-Backbone interact. energy: -1.509 local terms energy: -136.215743 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -14.228 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: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -666.944981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.944981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.187883 (E_RNA) where: Base-Base interactions energy: -474.444 where: short stacking energy: -203.149 Base-Backbone interact. energy: 0.852 local terms energy: -193.596490 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -51.447 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: 328 Temperature: 0.950000 Total energy: -649.073238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.073238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.498922 (E_RNA) where: Base-Base interactions energy: -446.866 where: short stacking energy: -199.012 Base-Backbone interact. energy: -1.175 local terms energy: -201.457974 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -55.342 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: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -631.257224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.257224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.914939 (E_RNA) where: Base-Base interactions energy: -443.753 where: short stacking energy: -199.087 Base-Backbone interact. energy: -0.455 local terms energy: -198.707458 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: 11.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -645.676703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.676703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.804041 (E_RNA) where: Base-Base interactions energy: -458.803 where: short stacking energy: -193.056 Base-Backbone interact. energy: -0.978 local terms energy: -186.023643 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -54.624 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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -556.157262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.157262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.371812 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -154.368 Base-Backbone interact. energy: -1.029 local terms energy: -176.550854 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -36.820 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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -486.026827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.026827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.052288 (E_RNA) where: Base-Base interactions energy: -332.922 where: short stacking energy: -137.199 Base-Backbone interact. energy: -0.785 local terms energy: -152.345200 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -464.952345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.952345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.214231 (E_RNA) where: Base-Base interactions energy: -296.182 where: short stacking energy: -119.386 Base-Backbone interact. energy: -1.228 local terms energy: -167.803918 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -34.420 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: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -423.419808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.419808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.516405 (E_RNA) where: Base-Base interactions energy: -272.874 where: short stacking energy: -125.058 Base-Backbone interact. energy: -0.631 local terms energy: -150.011738 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -413.895763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.895763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.991379 (E_RNA) where: Base-Base interactions energy: -252.181 where: short stacking energy: -129.106 Base-Backbone interact. energy: 3.988 local terms energy: -165.798089 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -33.289 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: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -357.574021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.574021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.968254 (E_RNA) where: Base-Base interactions energy: -245.244 where: short stacking energy: -96.510 Base-Backbone interact. energy: -0.359 local terms energy: -112.365231 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -11.102 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -674.515139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.515139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.569810 (E_RNA) where: Base-Base interactions energy: -471.916 where: short stacking energy: -206.764 Base-Backbone interact. energy: -0.094 local terms energy: -202.559635 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -55.463 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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -636.192322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.192322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.374482 (E_RNA) where: Base-Base interactions energy: -438.279 where: short stacking energy: -201.420 Base-Backbone interact. energy: -1.218 local terms energy: -206.877562 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -58.940 Dist. restrs. and SS energy: 10.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -626.995381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.995381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.299427 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -179.968 Base-Backbone interact. energy: -0.778 local terms energy: -190.266873 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -657.257270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.257270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.299267 (E_RNA) where: Base-Base interactions energy: -456.676 where: short stacking energy: -193.810 Base-Backbone interact. energy: 0.375 local terms energy: -200.998267 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -51.402 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: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -543.119677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.119677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.730137 (E_RNA) where: Base-Base interactions energy: -383.898 where: short stacking energy: -155.949 Base-Backbone interact. energy: -1.125 local terms energy: -158.706795 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -461.640936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.640936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.677502 (E_RNA) where: Base-Base interactions energy: -303.363 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.466 local terms energy: -157.848637 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -39.107 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: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -484.057080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.057080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.107118 (E_RNA) where: Base-Base interactions energy: -328.218 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.199 local terms energy: -155.690053 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -34.592 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: 329 Temperature: 1.250000 Total energy: -405.303417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.303417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.834933 (E_RNA) where: Base-Base interactions energy: -251.791 where: short stacking energy: -124.285 Base-Backbone interact. energy: -0.861 local terms energy: -153.182892 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -419.367511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.367511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.434492 (E_RNA) where: Base-Base interactions energy: -275.947 where: short stacking energy: -119.821 Base-Backbone interact. energy: -0.568 local terms energy: -142.918557 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -28.146 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: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -327.939197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.939197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.042493 (E_RNA) where: Base-Base interactions energy: -202.090 where: short stacking energy: -85.114 Base-Backbone interact. energy: 0.767 local terms energy: -126.719377 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -12.081 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: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -686.284106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.284106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.459879 (E_RNA) where: Base-Base interactions energy: -472.214 where: short stacking energy: -212.308 Base-Backbone interact. energy: -1.269 local terms energy: -212.976864 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -59.570 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: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -638.434543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.434543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.413989 (E_RNA) where: Base-Base interactions energy: -449.895 where: short stacking energy: -202.699 Base-Backbone interact. energy: -0.363 local terms energy: -199.155652 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 10.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -658.248045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.248045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.389722 (E_RNA) where: Base-Base interactions energy: -469.428 where: short stacking energy: -193.727 Base-Backbone interact. energy: -0.196 local terms energy: -188.764941 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -620.349786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.349786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.792913 (E_RNA) where: Base-Base interactions energy: -436.741 where: short stacking energy: -185.171 Base-Backbone interact. energy: -1.188 local terms energy: -182.864363 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -471.057142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.057142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.222492 (E_RNA) where: Base-Base interactions energy: -306.103 where: short stacking energy: -149.492 Base-Backbone interact. energy: 0.124 local terms energy: -165.242894 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -33.246 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: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -510.727751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.727751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.971878 (E_RNA) where: Base-Base interactions energy: -357.652 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.255 local terms energy: -153.065017 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -440.894988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.894988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.039982 (E_RNA) where: Base-Base interactions energy: -291.089 where: short stacking energy: -125.678 Base-Backbone interact. energy: -1.057 local terms energy: -148.894424 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -26.986 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: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -419.531267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.531267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.623256 (E_RNA) where: Base-Base interactions energy: -260.219 where: short stacking energy: -130.065 Base-Backbone interact. energy: 0.463 local terms energy: -159.867733 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -381.454526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.454526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.509815 (E_RNA) where: Base-Base interactions energy: -266.687 where: short stacking energy: -125.435 Base-Backbone interact. energy: 0.979 local terms energy: -115.801951 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -22.614 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: 330 Temperature: 1.350000 Total energy: -337.835968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.835968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.195661 (E_RNA) where: Base-Base interactions energy: -203.698 where: short stacking energy: -105.040 Base-Backbone interact. energy: -0.619 local terms energy: -133.878299 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -672.080617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.080617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.655001 (E_RNA) where: Base-Base interactions energy: -468.775 where: short stacking energy: -204.908 Base-Backbone interact. energy: -1.556 local terms energy: -202.323463 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -53.843 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: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -681.883962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.883962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.426795 (E_RNA) where: Base-Base interactions energy: -470.420 where: short stacking energy: -210.465 Base-Backbone interact. energy: -0.988 local terms energy: -211.019552 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -58.617 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -622.161115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.161115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.589803 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -207.913 Base-Backbone interact. energy: -1.144 local terms energy: -199.671049 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 10.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -612.477707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.477707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.994130 (E_RNA) where: Base-Base interactions energy: -421.568 where: short stacking energy: -186.305 Base-Backbone interact. energy: 0.489 local terms energy: -191.915417 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -54.166 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: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -470.022657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.022657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.049135 (E_RNA) where: Base-Base interactions energy: -303.223 where: short stacking energy: -146.796 Base-Backbone interact. energy: 0.985 local terms energy: -167.811482 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -496.033241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.033241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.056531 (E_RNA) where: Base-Base interactions energy: -344.550 where: short stacking energy: -142.109 Base-Backbone interact. energy: 0.149 local terms energy: -151.655926 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -33.502 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: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -464.927715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.927715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.058448 (E_RNA) where: Base-Base interactions energy: -313.523 where: short stacking energy: -141.846 Base-Backbone interact. energy: -0.409 local terms energy: -151.126014 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -31.077 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: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -404.540394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.540394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.716585 (E_RNA) where: Base-Base interactions energy: -261.076 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.844 local terms energy: -142.796879 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -24.932 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: 331 Temperature: 1.300000 Total energy: -352.685081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.685081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.745310 (E_RNA) where: Base-Base interactions energy: -214.607 where: short stacking energy: -111.815 Base-Backbone interact. energy: 2.844 local terms energy: -140.982158 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -18.890 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: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -316.305117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.305117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.504034 (E_RNA) where: Base-Base interactions energy: -190.570 where: short stacking energy: -100.244 Base-Backbone interact. energy: -1.133 local terms energy: -124.800749 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -686.256748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.256748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.305868 (E_RNA) where: Base-Base interactions energy: -485.586 where: short stacking energy: -214.262 Base-Backbone interact. energy: -0.585 local terms energy: -200.134646 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -54.501 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: 332 Temperature: 0.950000 Total energy: -659.175518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.175518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.679900 (E_RNA) where: Base-Base interactions energy: -470.964 where: short stacking energy: -183.046 Base-Backbone interact. energy: -0.730 local terms energy: -187.985579 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -50.334 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: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -639.058894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.058894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.235115 (E_RNA) where: Base-Base interactions energy: -442.966 where: short stacking energy: -190.716 Base-Backbone interact. energy: -0.751 local terms energy: -195.517378 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -51.667 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -619.253256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.253256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.250881 (E_RNA) where: Base-Base interactions energy: -427.708 where: short stacking energy: -188.966 Base-Backbone interact. energy: -0.613 local terms energy: -201.929155 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 10.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -474.475266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.475266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.844167 (E_RNA) where: Base-Base interactions energy: -307.695 where: short stacking energy: -139.584 Base-Backbone interact. energy: -0.186 local terms energy: -166.962739 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -487.652916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.652916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.758819 (E_RNA) where: Base-Base interactions energy: -335.843 where: short stacking energy: -133.050 Base-Backbone interact. energy: -0.223 local terms energy: -151.693470 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -26.940 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: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -470.312489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.312489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.537232 (E_RNA) where: Base-Base interactions energy: -303.503 where: short stacking energy: -124.674 Base-Backbone interact. energy: -0.206 local terms energy: -166.828633 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -30.261 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: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -414.854915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.854915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.930551 (E_RNA) where: Base-Base interactions energy: -257.413 where: short stacking energy: -119.246 Base-Backbone interact. energy: -1.395 local terms energy: -156.122657 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -340.088291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.088291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.391820 (E_RNA) where: Base-Base interactions energy: -208.495 where: short stacking energy: -90.748 Base-Backbone interact. energy: -0.528 local terms energy: -131.368713 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -366.312277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.312277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.379144 (E_RNA) where: Base-Base interactions energy: -226.604 where: short stacking energy: -122.347 Base-Backbone interact. energy: 0.945 local terms energy: -140.720816 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -682.494591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.494591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.500623 (E_RNA) where: Base-Base interactions energy: -471.785 where: short stacking energy: -209.630 Base-Backbone interact. energy: -1.564 local terms energy: -209.151456 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -57.665 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: 333 Temperature: 0.950000 Total energy: -665.637447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.637447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.642694 (E_RNA) where: Base-Base interactions energy: -464.313 where: short stacking energy: -187.700 Base-Backbone interact. energy: 0.853 local terms energy: -202.182921 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -54.449 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -616.131040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.131040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.204247 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -179.970 Base-Backbone interact. energy: -0.521 local terms energy: -188.934842 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -48.137 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: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -642.439864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.439864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.089687 (E_RNA) where: Base-Base interactions energy: -456.402 where: short stacking energy: -204.468 Base-Backbone interact. energy: -0.483 local terms energy: -196.205081 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: 10.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -481.901822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.901822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.308477 (E_RNA) where: Base-Base interactions energy: -314.913 where: short stacking energy: -139.915 Base-Backbone interact. energy: -0.151 local terms energy: -167.244519 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -491.478685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.478685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.155653 (E_RNA) where: Base-Base interactions energy: -344.529 where: short stacking energy: -141.239 Base-Backbone interact. energy: -1.259 local terms energy: -146.367595 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -458.293400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.293400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.383629 (E_RNA) where: Base-Base interactions energy: -286.579 where: short stacking energy: -127.094 Base-Backbone interact. energy: -1.343 local terms energy: -170.462137 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -33.808 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: 333 Temperature: 1.250000 Total energy: -367.805117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.805117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.095533 (E_RNA) where: Base-Base interactions energy: -229.131 where: short stacking energy: -99.271 Base-Backbone interact. energy: -0.597 local terms energy: -138.367469 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -16.016 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -418.534577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.534577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.100355 (E_RNA) where: Base-Base interactions energy: -259.538 where: short stacking energy: -128.386 Base-Backbone interact. energy: -1.099 local terms energy: -158.463379 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -348.614420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.614420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.818974 (E_RNA) where: Base-Base interactions energy: -216.600 where: short stacking energy: -86.837 Base-Backbone interact. energy: -0.460 local terms energy: -131.759333 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -673.380165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.380165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.447308 (E_RNA) where: Base-Base interactions energy: -470.083 where: short stacking energy: -205.048 Base-Backbone interact. energy: -0.830 local terms energy: -202.534077 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -52.834 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: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -657.442326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.442326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.557988 (E_RNA) where: Base-Base interactions energy: -455.421 where: short stacking energy: -184.370 Base-Backbone interact. energy: -0.635 local terms energy: -201.502059 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -53.090 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -623.394114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.394114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.568579 (E_RNA) where: Base-Base interactions energy: -426.927 where: short stacking energy: -184.562 Base-Backbone interact. energy: -0.028 local terms energy: -196.613827 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -47.382 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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -603.320479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.320479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.175199 (E_RNA) where: Base-Base interactions energy: -423.366 where: short stacking energy: -191.502 Base-Backbone interact. energy: -0.132 local terms energy: -189.677141 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 9.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -500.053167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.053167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.248352 (E_RNA) where: Base-Base interactions energy: -353.634 where: short stacking energy: -153.843 Base-Backbone interact. energy: 1.987 local terms energy: -148.600949 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -471.065638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.065638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.190579 (E_RNA) where: Base-Base interactions energy: -294.054 where: short stacking energy: -134.078 Base-Backbone interact. energy: -0.692 local terms energy: -176.444692 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -35.953 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: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -478.680325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.680325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.186529 (E_RNA) where: Base-Base interactions energy: -315.373 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.178 local terms energy: -163.635831 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -383.270549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.270549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.287408 (E_RNA) where: Base-Base interactions energy: -231.195 where: short stacking energy: -109.527 Base-Backbone interact. energy: -1.172 local terms energy: -150.920338 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -343.863042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.863042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.095116 (E_RNA) where: Base-Base interactions energy: -208.077 where: short stacking energy: -88.704 Base-Backbone interact. energy: -0.184 local terms energy: -136.834685 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -374.628904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.628904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.637955 (E_RNA) where: Base-Base interactions energy: -232.107 where: short stacking energy: -111.628 Base-Backbone interact. energy: 0.094 local terms energy: -143.624001 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -677.330074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.330074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.599081 (E_RNA) where: Base-Base interactions energy: -472.598 where: short stacking energy: -198.636 Base-Backbone interact. energy: -1.061 local terms energy: -203.939991 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -57.390 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: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -648.486528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.486528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.612823 (E_RNA) where: Base-Base interactions energy: -450.772 where: short stacking energy: -203.012 Base-Backbone interact. energy: -0.810 local terms energy: -197.031134 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -52.968 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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -653.669763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.669763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.841321 (E_RNA) where: Base-Base interactions energy: -459.619 where: short stacking energy: -204.066 Base-Backbone interact. energy: 1.232 local terms energy: -195.454314 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -52.639 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: 335 Temperature: 1.050000 Total energy: -563.274025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.274025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.385144 (E_RNA) where: Base-Base interactions energy: -397.933 where: short stacking energy: -176.257 Base-Backbone interact. energy: -0.309 local terms energy: -175.142620 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 10.111 (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: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -497.965571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.965571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.012945 (E_RNA) where: Base-Base interactions energy: -338.436 where: short stacking energy: -143.049 Base-Backbone interact. energy: -0.204 local terms energy: -159.372714 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -483.234676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.234676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.516872 (E_RNA) where: Base-Base interactions energy: -308.935 where: short stacking energy: -139.693 Base-Backbone interact. energy: -0.821 local terms energy: -173.760795 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -31.633 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -476.487805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.487805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.487805 (E_RNA) where: Base-Base interactions energy: -308.226 where: short stacking energy: -139.275 Base-Backbone interact. energy: -0.393 local terms energy: -167.868653 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -38.874 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -380.646722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.646722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.253010 (E_RNA) where: Base-Base interactions energy: -235.123 where: short stacking energy: -111.660 Base-Backbone interact. energy: -0.458 local terms energy: -145.672050 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -336.644275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.644275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.855713 (E_RNA) where: Base-Base interactions energy: -182.506 where: short stacking energy: -99.099 Base-Backbone interact. energy: -0.963 local terms energy: -153.386325 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -399.946510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.946510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.309775 (E_RNA) where: Base-Base interactions energy: -255.261 where: short stacking energy: -116.770 Base-Backbone interact. energy: -0.623 local terms energy: -144.425411 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -25.282 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: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -679.710706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.710706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.078847 (E_RNA) where: Base-Base interactions energy: -467.742 where: short stacking energy: -203.713 Base-Backbone interact. energy: -0.755 local terms energy: -211.582627 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -59.667 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -666.472546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.472546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.541340 (E_RNA) where: Base-Base interactions energy: -452.617 where: short stacking energy: -198.986 Base-Backbone interact. energy: -0.884 local terms energy: -213.041094 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -56.479 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: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -656.394600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.394600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.568785 (E_RNA) where: Base-Base interactions energy: -453.408 where: short stacking energy: -202.885 Base-Backbone interact. energy: -0.636 local terms energy: -202.525162 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -54.453 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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -605.537784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.537784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.182506 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -194.686 Base-Backbone interact. energy: -0.930 local terms energy: -192.979554 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -54.134 Dist. restrs. and SS energy: 10.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -514.091949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.091949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.223195 (E_RNA) where: Base-Base interactions energy: -344.256 where: short stacking energy: -145.986 Base-Backbone interact. energy: 1.673 local terms energy: -171.639529 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -31.170 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: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -454.908751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.908751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.109611 (E_RNA) where: Base-Base interactions energy: -286.916 where: short stacking energy: -124.559 Base-Backbone interact. energy: -0.884 local terms energy: -167.309400 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -476.357043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.357043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.549313 (E_RNA) where: Base-Base interactions energy: -313.215 where: short stacking energy: -137.030 Base-Backbone interact. energy: 1.668 local terms energy: -165.001920 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -32.977 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: 336 Temperature: 1.250000 Total energy: -399.597400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.597400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.835953 (E_RNA) where: Base-Base interactions energy: -253.597 where: short stacking energy: -111.361 Base-Backbone interact. energy: -0.804 local terms energy: -145.434668 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -380.379044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.379044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.544800 (E_RNA) where: Base-Base interactions energy: -230.489 where: short stacking energy: -96.332 Base-Backbone interact. energy: -0.294 local terms energy: -149.761960 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -20.560 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: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -324.636752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.636752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.668442 (E_RNA) where: Base-Base interactions energy: -214.787 where: short stacking energy: -112.986 Base-Backbone interact. energy: -0.437 local terms energy: -109.444964 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -664.690657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.690657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.931947 (E_RNA) where: Base-Base interactions energy: -461.240 where: short stacking energy: -195.599 Base-Backbone interact. energy: 7.718 local terms energy: -211.409952 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -59.009 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: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -677.043204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.043204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.059350 (E_RNA) where: Base-Base interactions energy: -471.069 where: short stacking energy: -204.131 Base-Backbone interact. energy: -1.100 local terms energy: -204.889769 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -51.739 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: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -644.376035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.376035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.933904 (E_RNA) where: Base-Base interactions energy: -442.335 where: short stacking energy: -192.061 Base-Backbone interact. energy: -1.804 local terms energy: -200.795193 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -50.986 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: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -584.951254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.951254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490674 (E_RNA) where: Base-Base interactions energy: -399.566 where: short stacking energy: -176.201 Base-Backbone interact. energy: -0.804 local terms energy: -195.120604 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 10.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -531.802361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.802361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.831661 (E_RNA) where: Base-Base interactions energy: -369.367 where: short stacking energy: -154.044 Base-Backbone interact. energy: -1.175 local terms energy: -161.290150 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -453.552282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.552282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.718291 (E_RNA) where: Base-Base interactions energy: -287.496 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.273 local terms energy: -165.948654 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -469.166787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.166787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.199649 (E_RNA) where: Base-Base interactions energy: -309.698 where: short stacking energy: -142.245 Base-Backbone interact. energy: -1.205 local terms energy: -158.297257 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -370.176945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.176945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.350387 (E_RNA) where: Base-Base interactions energy: -228.445 where: short stacking energy: -107.827 Base-Backbone interact. energy: -0.358 local terms energy: -141.547552 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -12.655 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: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -358.875129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.875129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.047601 (E_RNA) where: Base-Base interactions energy: -224.669 where: short stacking energy: -109.174 Base-Backbone interact. energy: 1.567 local terms energy: -135.945548 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -25.773 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: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -320.598950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.598950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.397501 (E_RNA) where: Base-Base interactions energy: -202.243 where: short stacking energy: -84.603 Base-Backbone interact. energy: 0.416 local terms energy: -119.571135 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -670.663481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.663481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.805882 (E_RNA) where: Base-Base interactions energy: -460.335 where: short stacking energy: -205.817 Base-Backbone interact. energy: -0.951 local terms energy: -209.520024 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -54.140 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: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -646.670466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.670466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.243260 (E_RNA) where: Base-Base interactions energy: -446.237 where: short stacking energy: -188.546 Base-Backbone interact. energy: -0.496 local terms energy: -200.510218 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -56.942 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: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -657.456486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.456486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.676409 (E_RNA) where: Base-Base interactions energy: -466.177 where: short stacking energy: -199.156 Base-Backbone interact. energy: -1.643 local terms energy: -189.856741 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -586.318371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.318371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.302406 (E_RNA) where: Base-Base interactions energy: -407.906 where: short stacking energy: -180.400 Base-Backbone interact. energy: -0.690 local terms energy: -188.706913 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 10.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -542.903863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.903863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.088359 (E_RNA) where: Base-Base interactions energy: -377.754 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.721 local terms energy: -164.613447 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -485.038036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.038036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.071955 (E_RNA) where: Base-Base interactions energy: -317.523 where: short stacking energy: -149.948 Base-Backbone interact. energy: -1.021 local terms energy: -166.527771 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -32.983 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: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -463.689994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.689994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.792567 (E_RNA) where: Base-Base interactions energy: -295.914 where: short stacking energy: -147.105 Base-Backbone interact. energy: -0.638 local terms energy: -167.240586 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -36.492 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: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -376.271765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.271765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.272268 (E_RNA) where: Base-Base interactions energy: -237.154 where: short stacking energy: -108.274 Base-Backbone interact. energy: -0.393 local terms energy: -138.724571 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -383.427561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.427561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.005165 (E_RNA) where: Base-Base interactions energy: -238.456 where: short stacking energy: -109.125 Base-Backbone interact. energy: -0.032 local terms energy: -145.516697 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -320.085724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.085724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.384318 (E_RNA) where: Base-Base interactions energy: -188.836 where: short stacking energy: -93.518 Base-Backbone interact. energy: -0.368 local terms energy: -131.180447 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -687.391375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.391375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.478489 (E_RNA) where: Base-Base interactions energy: -480.011 where: short stacking energy: -202.634 Base-Backbone interact. energy: -0.871 local terms energy: -206.596740 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -653.322567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.322567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.498707 (E_RNA) where: Base-Base interactions energy: -443.184 where: short stacking energy: -195.788 Base-Backbone interact. energy: -0.518 local terms energy: -209.797630 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -632.071246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.071246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.371452 (E_RNA) where: Base-Base interactions energy: -444.052 where: short stacking energy: -184.561 Base-Backbone interact. energy: -1.205 local terms energy: -187.114496 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -588.206199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.206199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285194 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -191.651 Base-Backbone interact. energy: -0.775 local terms energy: -190.048685 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -55.363 Dist. restrs. and SS energy: 9.079 (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: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -532.985800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.985800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.092366 (E_RNA) where: Base-Base interactions energy: -365.294 where: short stacking energy: -157.604 Base-Backbone interact. energy: -1.003 local terms energy: -166.795184 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -35.382 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: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -469.061715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.061715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.114028 (E_RNA) where: Base-Base interactions energy: -310.388 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.494 local terms energy: -158.231515 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -26.980 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: 339 Temperature: 1.200000 Total energy: -446.638616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.638616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.688440 (E_RNA) where: Base-Base interactions energy: -300.616 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.398 local terms energy: -145.674719 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -27.258 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: 339 Temperature: 1.250000 Total energy: -418.722665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.722665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.789229 (E_RNA) where: Base-Base interactions energy: -246.299 where: short stacking energy: -113.457 Base-Backbone interact. energy: -0.342 local terms energy: -172.147909 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -36.109 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: 339 Temperature: 1.300000 Total energy: -359.765689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.765689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.854095 (E_RNA) where: Base-Base interactions energy: -229.644 where: short stacking energy: -107.280 Base-Backbone interact. energy: -0.753 local terms energy: -129.457439 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -312.056026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.056026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.282617 (E_RNA) where: Base-Base interactions energy: -179.363 where: short stacking energy: -86.242 Base-Backbone interact. energy: 1.586 local terms energy: -134.506145 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -686.506366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.506366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.002425 (E_RNA) where: Base-Base interactions energy: -467.991 where: short stacking energy: -206.232 Base-Backbone interact. energy: 0.376 local terms energy: -219.388235 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -55.968 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -665.023700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.023700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.433683 (E_RNA) where: Base-Base interactions energy: -466.307 where: short stacking energy: -200.707 Base-Backbone interact. energy: -0.586 local terms energy: -198.540460 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -54.702 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -595.867662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.867662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.083177 (E_RNA) where: Base-Base interactions energy: -407.937 where: short stacking energy: -195.612 Base-Backbone interact. energy: -0.881 local terms energy: -197.264924 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -622.621629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.621629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.830587 (E_RNA) where: Base-Base interactions energy: -423.902 where: short stacking energy: -187.290 Base-Backbone interact. energy: -0.896 local terms energy: -198.032284 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -56.300 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -535.046995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.046995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.172775 (E_RNA) where: Base-Base interactions energy: -359.097 where: short stacking energy: -149.044 Base-Backbone interact. energy: -0.462 local terms energy: -175.613611 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -32.676 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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -465.562979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.562979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.673464 (E_RNA) where: Base-Base interactions energy: -295.453 where: short stacking energy: -142.441 Base-Backbone interact. energy: 2.525 local terms energy: -172.744979 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -453.006201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.006201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.529689 (E_RNA) where: Base-Base interactions energy: -297.785 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.832 local terms energy: -154.912474 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -35.620 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: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -444.465204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.465204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.748495 (E_RNA) where: Base-Base interactions energy: -302.012 where: short stacking energy: -120.798 Base-Backbone interact. energy: -0.541 local terms energy: -142.195183 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -24.872 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: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -373.877677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.877677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.161633 (E_RNA) where: Base-Base interactions energy: -215.349 where: short stacking energy: -103.856 Base-Backbone interact. energy: -2.449 local terms energy: -156.363613 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -348.608522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.608522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.055557 (E_RNA) where: Base-Base interactions energy: -212.416 where: short stacking energy: -92.306 Base-Backbone interact. energy: -1.235 local terms energy: -135.404626 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -688.386573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.386573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.692947 (E_RNA) where: Base-Base interactions energy: -476.348 where: short stacking energy: -211.137 Base-Backbone interact. energy: -0.450 local terms energy: -211.895284 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -618.780524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.780524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.351421 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -202.157 Base-Backbone interact. energy: 0.877 local terms energy: -190.069861 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -54.503 Dist. restrs. and SS energy: 10.571 (S_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: 341 Temperature: 1.000000 Total energy: -639.926564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.926564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.138786 (E_RNA) where: Base-Base interactions energy: -439.200 where: short stacking energy: -188.804 Base-Backbone interact. energy: -0.743 local terms energy: -200.195846 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -50.814 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: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -625.015291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.015291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.022987 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -194.718 Base-Backbone interact. energy: -1.455 local terms energy: -192.865747 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -51.865 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -549.269062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.269062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.374747 (E_RNA) where: Base-Base interactions energy: -379.369 where: short stacking energy: -160.597 Base-Backbone interact. energy: -1.318 local terms energy: -168.688438 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -459.102815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.102815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.314186 (E_RNA) where: Base-Base interactions energy: -286.989 where: short stacking energy: -139.621 Base-Backbone interact. energy: -0.450 local terms energy: -171.875066 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -420.010031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.010031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.052748 (E_RNA) where: Base-Base interactions energy: -271.632 where: short stacking energy: -124.622 Base-Backbone interact. energy: -0.401 local terms energy: -148.019744 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -26.836 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: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -448.697843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.697843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.785907 (E_RNA) where: Base-Base interactions energy: -302.529 where: short stacking energy: -123.000 Base-Backbone interact. energy: -0.285 local terms energy: -145.971249 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -26.473 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: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -353.314686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.314686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.515640 (E_RNA) where: Base-Base interactions energy: -226.614 where: short stacking energy: -106.801 Base-Backbone interact. energy: -0.624 local terms energy: -126.277598 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -375.158367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.158367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.398224 (E_RNA) where: Base-Base interactions energy: -223.589 where: short stacking energy: -111.651 Base-Backbone interact. energy: -0.436 local terms energy: -151.373496 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -683.236660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.236660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.294881 (E_RNA) where: Base-Base interactions energy: -486.758 where: short stacking energy: -211.416 Base-Backbone interact. energy: -0.146 local terms energy: -196.390340 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -54.091 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: 342 Temperature: 0.950000 Total energy: -623.977506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.977506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.642600 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -202.055 Base-Backbone interact. energy: -0.011 local terms energy: -200.672839 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: 10.665 (S_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: 342 Temperature: 1.000000 Total energy: -634.299327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.299327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.499742 (E_RNA) where: Base-Base interactions energy: -445.279 where: short stacking energy: -192.787 Base-Backbone interact. energy: 0.698 local terms energy: -189.919330 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -620.651095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.651095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.767252 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -175.361 Base-Backbone interact. energy: -0.400 local terms energy: -196.583776 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.517 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: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -533.270624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.270624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.597516 (E_RNA) where: Base-Base interactions energy: -344.364 where: short stacking energy: -187.851 Base-Backbone interact. energy: -0.068 local terms energy: -189.165755 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -547.443389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.443389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.777691 (E_RNA) where: Base-Base interactions energy: -376.525 where: short stacking energy: -156.667 Base-Backbone interact. energy: -1.317 local terms energy: -169.935536 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -466.429053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.429053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.633981 (E_RNA) where: Base-Base interactions energy: -307.778 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.495 local terms energy: -158.360763 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -32.992 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: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -410.287107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.287107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.640452 (E_RNA) where: Base-Base interactions energy: -270.303 where: short stacking energy: -112.470 Base-Backbone interact. energy: -0.214 local terms energy: -140.124083 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -372.143626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.143626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.286076 (E_RNA) where: Base-Base interactions energy: -233.817 where: short stacking energy: -110.375 Base-Backbone interact. energy: -0.496 local terms energy: -137.972698 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -323.204240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.204240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.484066 (E_RNA) where: Base-Base interactions energy: -194.993 where: short stacking energy: -97.497 Base-Backbone interact. energy: -0.097 local terms energy: -128.393177 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -13.945 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: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -675.358760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.358760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.495836 (E_RNA) where: Base-Base interactions energy: -476.291 where: short stacking energy: -190.426 Base-Backbone interact. energy: -1.676 local terms energy: -197.529066 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -49.031 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -652.303126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.303126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.379605 (E_RNA) where: Base-Base interactions energy: -455.611 where: short stacking energy: -180.228 Base-Backbone interact. energy: -0.347 local terms energy: -196.421251 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -623.730092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.730092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.217612 (E_RNA) where: Base-Base interactions energy: -435.780 where: short stacking energy: -191.498 Base-Backbone interact. energy: -0.494 local terms energy: -196.944015 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 9.488 (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: 343 Temperature: 1.050000 Total energy: -541.969242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.969242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.093947 (E_RNA) where: Base-Base interactions energy: -357.850 where: short stacking energy: -175.607 Base-Backbone interact. energy: -0.402 local terms energy: -183.841967 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -52.530 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: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -579.754617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.754617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.879884 (E_RNA) where: Base-Base interactions energy: -400.251 where: short stacking energy: -175.703 Base-Backbone interact. energy: -0.820 local terms energy: -178.809113 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -535.392650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.392650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.663189 (E_RNA) where: Base-Base interactions energy: -366.560 where: short stacking energy: -150.991 Base-Backbone interact. energy: 0.209 local terms energy: -169.312408 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -476.855045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.855045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.055018 (E_RNA) where: Base-Base interactions energy: -325.335 where: short stacking energy: -152.892 Base-Backbone interact. energy: -0.906 local terms energy: -150.813780 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -400.452592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.452592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.637225 (E_RNA) where: Base-Base interactions energy: -254.281 where: short stacking energy: -115.754 Base-Backbone interact. energy: 1.119 local terms energy: -147.475435 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -17.655 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: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -320.343659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.343659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.892712 (E_RNA) where: Base-Base interactions energy: -195.298 where: short stacking energy: -106.309 Base-Backbone interact. energy: -0.304 local terms energy: -125.290534 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -13.593 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -358.804765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.804765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.185447 (E_RNA) where: Base-Base interactions energy: -214.605 where: short stacking energy: -95.928 Base-Backbone interact. energy: -0.738 local terms energy: -143.842826 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -23.909 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: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -688.315883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.315883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.323350 (E_RNA) where: Base-Base interactions energy: -479.605 where: short stacking energy: -206.907 Base-Backbone interact. energy: -1.134 local terms energy: -207.584156 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -51.353 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: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -669.198893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.198893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.425017 (E_RNA) where: Base-Base interactions energy: -465.945 where: short stacking energy: -194.864 Base-Backbone interact. energy: -0.289 local terms energy: -203.190920 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -56.926 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -617.177188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.177188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.497041 (E_RNA) where: Base-Base interactions energy: -430.874 where: short stacking energy: -190.878 Base-Backbone interact. energy: -1.910 local terms energy: -193.712791 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 9.320 (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: 344 Temperature: 1.050000 Total energy: -580.016704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.016704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.252931 (E_RNA) where: Base-Base interactions energy: -390.835 where: short stacking energy: -197.623 Base-Backbone interact. energy: 0.015 local terms energy: -189.432604 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -58.541 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: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -588.727186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.727186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.030044 (E_RNA) where: Base-Base interactions energy: -406.143 where: short stacking energy: -177.460 Base-Backbone interact. energy: -0.899 local terms energy: -181.988124 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -530.626419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.626419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.668702 (E_RNA) where: Base-Base interactions energy: -379.686 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.925 local terms energy: -150.058032 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -470.486571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.486571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.691173 (E_RNA) where: Base-Base interactions energy: -316.736 where: short stacking energy: -142.702 Base-Backbone interact. energy: -1.350 local terms energy: -152.604875 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -31.570 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: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -413.055774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.055774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.410664 (E_RNA) where: Base-Base interactions energy: -255.582 where: short stacking energy: -126.044 Base-Backbone interact. energy: -0.275 local terms energy: -157.553757 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -367.193258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.193258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.326136 (E_RNA) where: Base-Base interactions energy: -222.747 where: short stacking energy: -114.154 Base-Backbone interact. energy: 3.276 local terms energy: -147.854669 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -332.970566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.970566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.517402 (E_RNA) where: Base-Base interactions energy: -201.143 where: short stacking energy: -90.214 Base-Backbone interact. energy: -1.336 local terms energy: -131.038038 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -9.599 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -682.134803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.134803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.326081 (E_RNA) where: Base-Base interactions energy: -482.320 where: short stacking energy: -194.290 Base-Backbone interact. energy: 0.409 local terms energy: -200.415951 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -53.345 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: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -694.315558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.315558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.620283 (E_RNA) where: Base-Base interactions energy: -479.316 where: short stacking energy: -197.189 Base-Backbone interact. energy: 0.857 local terms energy: -216.160589 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -57.693 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -623.328459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.328459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.845503 (E_RNA) where: Base-Base interactions energy: -422.402 where: short stacking energy: -186.060 Base-Backbone interact. energy: -0.910 local terms energy: -208.533304 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 8.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -604.309531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.309531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.308441 (E_RNA) where: Base-Base interactions energy: -419.603 where: short stacking energy: -184.188 Base-Backbone interact. energy: -1.102 local terms energy: -184.603756 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -579.083528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.083528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.083528 (E_RNA) where: Base-Base interactions energy: -377.874 where: short stacking energy: -186.401 Base-Backbone interact. energy: -0.373 local terms energy: -200.836878 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -56.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -464.736847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.736847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.746337 (E_RNA) where: Base-Base interactions energy: -292.401 where: short stacking energy: -133.404 Base-Backbone interact. energy: -0.464 local terms energy: -171.881355 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -31.809 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: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -511.422997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.422997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617863 (E_RNA) where: Base-Base interactions energy: -338.216 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.663 local terms energy: -172.738459 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -413.456748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.456748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.119931 (E_RNA) where: Base-Base interactions energy: -281.835 where: short stacking energy: -128.399 Base-Backbone interact. energy: -0.629 local terms energy: -131.655602 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -24.791 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: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -358.620261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.620261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.735223 (E_RNA) where: Base-Base interactions energy: -239.643 where: short stacking energy: -97.101 Base-Backbone interact. energy: -0.589 local terms energy: -118.503023 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -387.865621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.865621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.246032 (E_RNA) where: Base-Base interactions energy: -237.126 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.789 local terms energy: -150.330870 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -711.594852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.594852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.724531 (E_RNA) where: Base-Base interactions energy: -488.640 where: short stacking energy: -216.724 Base-Backbone interact. energy: -0.545 local terms energy: -222.539269 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -61.296 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -672.301871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.301871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.671903 (E_RNA) where: Base-Base interactions energy: -476.860 where: short stacking energy: -203.495 Base-Backbone interact. energy: 0.467 local terms energy: -196.279221 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -55.302 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -639.836678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.836678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.883950 (E_RNA) where: Base-Base interactions energy: -445.697 where: short stacking energy: -183.535 Base-Backbone interact. energy: 0.160 local terms energy: -194.347336 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -51.552 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: 346 Temperature: 1.050000 Total energy: -588.598216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.872949 (E_RNA) where: Base-Base interactions energy: -411.081 where: short stacking energy: -182.485 Base-Backbone interact. energy: -0.852 local terms energy: -185.940242 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 9.275 (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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -563.028816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.028816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.237990 (E_RNA) where: Base-Base interactions energy: -371.267 where: short stacking energy: -186.660 Base-Backbone interact. energy: -0.429 local terms energy: -191.542372 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -487.339081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.339081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.588523 (E_RNA) where: Base-Base interactions energy: -337.922 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.830 local terms energy: -148.836765 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -496.094629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.094629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.172049 (E_RNA) where: Base-Base interactions energy: -347.514 where: short stacking energy: -145.253 Base-Backbone interact. energy: -1.319 local terms energy: -148.338827 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -423.637877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.637877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.838984 (E_RNA) where: Base-Base interactions energy: -265.228 where: short stacking energy: -119.795 Base-Backbone interact. energy: -1.017 local terms energy: -157.593868 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -26.466 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: 346 Temperature: 1.300000 Total energy: -427.467527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.467527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.695568 (E_RNA) where: Base-Base interactions energy: -262.165 where: short stacking energy: -116.300 Base-Backbone interact. energy: -0.187 local terms energy: -165.344009 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -418.383645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.383645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.633471 (E_RNA) where: Base-Base interactions energy: -268.304 where: short stacking energy: -116.379 Base-Backbone interact. energy: -0.008 local terms energy: -150.321594 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -33.010 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: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -681.314730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.314730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.449998 (E_RNA) where: Base-Base interactions energy: -477.624 where: short stacking energy: -204.158 Base-Backbone interact. energy: -1.289 local terms energy: -202.537959 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -57.499 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: 347 Temperature: 0.950000 Total energy: -670.755151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.755151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.208048 (E_RNA) where: Base-Base interactions energy: -470.757 where: short stacking energy: -203.636 Base-Backbone interact. energy: -0.736 local terms energy: -199.714803 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -629.074692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.074692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.259578 (E_RNA) where: Base-Base interactions energy: -434.893 where: short stacking energy: -189.831 Base-Backbone interact. energy: 1.780 local terms energy: -196.146443 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -614.557041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.557041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.998129 (E_RNA) where: Base-Base interactions energy: -426.826 where: short stacking energy: -182.116 Base-Backbone interact. energy: -1.678 local terms energy: -195.494294 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -560.732845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.732845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.018312 (E_RNA) where: Base-Base interactions energy: -377.918 where: short stacking energy: -191.502 Base-Backbone interact. energy: -0.641 local terms energy: -182.459159 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -55.455 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -520.360520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.360520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.691337 (E_RNA) where: Base-Base interactions energy: -339.854 where: short stacking energy: -147.997 Base-Backbone interact. energy: -1.159 local terms energy: -179.678089 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -487.512192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.512192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.831872 (E_RNA) where: Base-Base interactions energy: -325.298 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.357 local terms energy: -162.176894 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -35.888 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: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -407.137054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.137054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.370500 (E_RNA) where: Base-Base interactions energy: -254.027 where: short stacking energy: -127.149 Base-Backbone interact. energy: -0.379 local terms energy: -152.964847 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -30.700 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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -395.957535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.957535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.061340 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -118.907 Base-Backbone interact. energy: -0.562 local terms energy: -153.965962 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -19.440 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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -409.966901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.966901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.030665 (E_RNA) where: Base-Base interactions energy: -274.807 where: short stacking energy: -114.002 Base-Backbone interact. energy: -0.980 local terms energy: -134.243762 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -22.988 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: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -671.828210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.828210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.065095 (E_RNA) where: Base-Base interactions energy: -468.287 where: short stacking energy: -201.801 Base-Backbone interact. energy: -0.885 local terms energy: -202.893233 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -57.420 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -665.819017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.819017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.915288 (E_RNA) where: Base-Base interactions energy: -467.216 where: short stacking energy: -205.973 Base-Backbone interact. energy: 0.156 local terms energy: -198.855352 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -622.995139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.995139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.031581 (E_RNA) where: Base-Base interactions energy: -437.510 where: short stacking energy: -197.530 Base-Backbone interact. energy: 0.992 local terms energy: -186.514162 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -51.355 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -568.410195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.410195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.978491 (E_RNA) where: Base-Base interactions energy: -394.721 where: short stacking energy: -176.132 Base-Backbone interact. energy: 0.592 local terms energy: -183.849820 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 9.568 (S_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: 348 Temperature: 1.100000 Total energy: -534.114895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.114895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.375990 (E_RNA) where: Base-Base interactions energy: -362.003 where: short stacking energy: -151.072 Base-Backbone interact. energy: 2.936 local terms energy: -175.309225 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -32.485 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: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -538.326688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.326688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.556652 (E_RNA) where: Base-Base interactions energy: -346.922 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.449 local terms energy: -191.185228 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -47.971 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: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -461.435827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.435827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.596159 (E_RNA) where: Base-Base interactions energy: -321.626 where: short stacking energy: -142.677 Base-Backbone interact. energy: 0.846 local terms energy: -140.816708 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -384.827469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.827469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.982775 (E_RNA) where: Base-Base interactions energy: -251.870 where: short stacking energy: -117.724 Base-Backbone interact. energy: 2.033 local terms energy: -135.145734 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -16.143 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: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -410.755260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.755260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.104653 (E_RNA) where: Base-Base interactions energy: -256.540 where: short stacking energy: -120.247 Base-Backbone interact. energy: -1.611 local terms energy: -152.953789 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -25.697 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: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -378.948002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.948002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.437367 (E_RNA) where: Base-Base interactions energy: -239.186 where: short stacking energy: -120.413 Base-Backbone interact. energy: -1.374 local terms energy: -138.877235 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -674.049231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.049231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.076532 (E_RNA) where: Base-Base interactions energy: -470.445 where: short stacking energy: -203.570 Base-Backbone interact. energy: -0.664 local terms energy: -202.966757 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -672.595334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.595334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.669745 (E_RNA) where: Base-Base interactions energy: -459.160 where: short stacking energy: -196.979 Base-Backbone interact. energy: -0.016 local terms energy: -213.493481 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -56.059 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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -642.999364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.999364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.124983 (E_RNA) where: Base-Base interactions energy: -434.464 where: short stacking energy: -193.749 Base-Backbone interact. energy: -0.880 local terms energy: -207.781134 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -58.105 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -539.109088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.109088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.226558 (E_RNA) where: Base-Base interactions energy: -370.575 where: short stacking energy: -155.949 Base-Backbone interact. energy: 1.293 local terms energy: -169.945068 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -35.249 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: 349 Temperature: 1.100000 Total energy: -556.046395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.046395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.609513 (E_RNA) where: Base-Base interactions energy: -373.303 where: short stacking energy: -177.702 Base-Backbone interact. energy: 0.174 local terms energy: -191.480526 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -545.315941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.315941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.439307 (E_RNA) where: Base-Base interactions energy: -362.622 where: short stacking energy: -174.353 Base-Backbone interact. energy: -0.073 local terms energy: -183.744493 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.912 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: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -441.066799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.066799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.245344 (E_RNA) where: Base-Base interactions energy: -284.604 where: short stacking energy: -124.457 Base-Backbone interact. energy: -1.692 local terms energy: -154.950001 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -400.700296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.700296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.067260 (E_RNA) where: Base-Base interactions energy: -252.712 where: short stacking energy: -120.070 Base-Backbone interact. energy: -0.345 local terms energy: -148.009864 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -24.763 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: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -350.672847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.672847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.751230 (E_RNA) where: Base-Base interactions energy: -212.316 where: short stacking energy: -91.819 Base-Backbone interact. energy: 3.325 local terms energy: -141.760314 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -371.729212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.729212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.834934 (E_RNA) where: Base-Base interactions energy: -231.706 where: short stacking energy: -99.623 Base-Backbone interact. energy: -1.816 local terms energy: -138.313015 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -686.989317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.989317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.020750 (E_RNA) where: Base-Base interactions energy: -481.451 where: short stacking energy: -215.270 Base-Backbone interact. energy: 0.165 local terms energy: -205.734415 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -58.463 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -646.493178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.493178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.624799 (E_RNA) where: Base-Base interactions energy: -446.479 where: short stacking energy: -182.546 Base-Backbone interact. energy: -1.376 local terms energy: -198.769013 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -52.282 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: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -622.676491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.676491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.835913 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -190.111 Base-Backbone interact. energy: -1.443 local terms energy: -194.603362 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -538.164677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.164677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.283518 (E_RNA) where: Base-Base interactions energy: -360.732 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.465 local terms energy: -177.086807 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -570.707258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.707258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.756429 (E_RNA) where: Base-Base interactions energy: -399.075 where: short stacking energy: -172.360 Base-Backbone interact. energy: -0.594 local terms energy: -182.086987 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 11.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -507.909977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.909977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.299271 (E_RNA) where: Base-Base interactions energy: -345.614 where: short stacking energy: -158.097 Base-Backbone interact. energy: 0.683 local terms energy: -163.368489 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -41.350 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: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -383.193685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.193685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.475097 (E_RNA) where: Base-Base interactions energy: -236.933 where: short stacking energy: -108.808 Base-Backbone interact. energy: 1.475 local terms energy: -148.017949 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -434.292731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.292731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.355925 (E_RNA) where: Base-Base interactions energy: -282.789 where: short stacking energy: -122.256 Base-Backbone interact. energy: -0.850 local terms energy: -150.716537 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -19.616 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: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -412.978048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.978048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.124363 (E_RNA) where: Base-Base interactions energy: -252.069 where: short stacking energy: -118.905 Base-Backbone interact. energy: -1.678 local terms energy: -159.377079 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -342.701916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.701916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.875384 (E_RNA) where: Base-Base interactions energy: -212.188 where: short stacking energy: -102.040 Base-Backbone interact. energy: -0.767 local terms energy: -129.919820 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -15.018 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: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -679.740785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.740785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.865502 (E_RNA) where: Base-Base interactions energy: -476.557 where: short stacking energy: -208.225 Base-Backbone interact. energy: -0.716 local terms energy: -202.592123 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -52.424 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -659.704190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.704190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.003789 (E_RNA) where: Base-Base interactions energy: -458.095 where: short stacking energy: -191.355 Base-Backbone interact. energy: 0.936 local terms energy: -202.844641 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -50.184 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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -627.250466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.250466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.649892 (E_RNA) where: Base-Base interactions energy: -444.282 where: short stacking energy: -180.440 Base-Backbone interact. energy: 0.693 local terms energy: -184.061523 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -595.942854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.942854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.579990 (E_RNA) where: Base-Base interactions energy: -420.471 where: short stacking energy: -192.595 Base-Backbone interact. energy: -0.712 local terms energy: -185.397686 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 10.637 (S_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: 351 Temperature: 1.100000 Total energy: -531.718848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.718848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.339609 (E_RNA) where: Base-Base interactions energy: -359.585 where: short stacking energy: -143.321 Base-Backbone interact. energy: -1.425 local terms energy: -171.329835 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -31.813 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: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -520.882193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.882193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.965245 (E_RNA) where: Base-Base interactions energy: -342.417 where: short stacking energy: -154.171 Base-Backbone interact. energy: 0.382 local terms energy: -178.930588 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -35.436 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: 351 Temperature: 1.200000 Total energy: -409.035595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.035595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.339637 (E_RNA) where: Base-Base interactions energy: -247.978 where: short stacking energy: -133.312 Base-Backbone interact. energy: 1.413 local terms energy: -162.774529 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -23.201 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -436.341482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.341482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.415754 (E_RNA) where: Base-Base interactions energy: -280.241 where: short stacking energy: -127.437 Base-Backbone interact. energy: -0.042 local terms energy: -156.132944 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -34.163 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: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -410.724910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.724910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.198816 (E_RNA) where: Base-Base interactions energy: -271.605 where: short stacking energy: -126.507 Base-Backbone interact. energy: 0.789 local terms energy: -140.383501 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -25.132 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: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -370.775500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.775500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.702615 (E_RNA) where: Base-Base interactions energy: -233.412 where: short stacking energy: -114.824 Base-Backbone interact. energy: 0.278 local terms energy: -138.568948 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -686.166926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.166926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.308408 (E_RNA) where: Base-Base interactions energy: -482.904 where: short stacking energy: -205.597 Base-Backbone interact. energy: -0.937 local terms energy: -202.467570 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -57.746 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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -663.351959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.351959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.391900 (E_RNA) where: Base-Base interactions energy: -453.374 where: short stacking energy: -201.426 Base-Backbone interact. energy: -0.729 local terms energy: -209.288271 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -53.807 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -630.727744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.727744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.884150 (E_RNA) where: Base-Base interactions energy: -447.983 where: short stacking energy: -187.596 Base-Backbone interact. energy: -0.601 local terms energy: -182.299986 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -537.309331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.309331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.768339 (E_RNA) where: Base-Base interactions energy: -347.691 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.369 local terms energy: -198.708828 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -556.367049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.367049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.610883 (E_RNA) where: Base-Base interactions energy: -365.129 where: short stacking energy: -176.056 Base-Backbone interact. energy: -0.079 local terms energy: -191.403591 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -53.582 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -515.694791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.694791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.694791 (E_RNA) where: Base-Base interactions energy: -353.389 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.879 local terms energy: -161.426974 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -453.427892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.427892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.675329 (E_RNA) where: Base-Base interactions energy: -284.473 where: short stacking energy: -137.420 Base-Backbone interact. energy: -0.526 local terms energy: -168.675784 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -371.862374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.862374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.280556 (E_RNA) where: Base-Base interactions energy: -237.789 where: short stacking energy: -104.438 Base-Backbone interact. energy: -0.234 local terms energy: -134.257216 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -18.338 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -357.296378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.296378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.406635 (E_RNA) where: Base-Base interactions energy: -200.991 where: short stacking energy: -88.534 Base-Backbone interact. energy: -0.750 local terms energy: -155.665331 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -406.558560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.558560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.810299 (E_RNA) where: Base-Base interactions energy: -281.557 where: short stacking energy: -105.958 Base-Backbone interact. energy: 0.369 local terms energy: -125.621838 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -24.212 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: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -680.420001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.420001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.795465 (E_RNA) where: Base-Base interactions energy: -468.357 where: short stacking energy: -203.015 Base-Backbone interact. energy: -1.372 local terms energy: -211.066646 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -59.101 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -666.948440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.948440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.149408 (E_RNA) where: Base-Base interactions energy: -465.861 where: short stacking energy: -193.735 Base-Backbone interact. energy: -0.080 local terms energy: -201.208366 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -50.869 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: 353 Temperature: 1.000000 Total energy: -625.259255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.259255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.598739 (E_RNA) where: Base-Base interactions energy: -441.928 where: short stacking energy: -192.308 Base-Backbone interact. energy: -1.878 local terms energy: -181.793250 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -585.915196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.915196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.612936 (E_RNA) where: Base-Base interactions energy: -384.375 where: short stacking energy: -186.521 Base-Backbone interact. energy: -0.266 local terms energy: -201.972082 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -57.191 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: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -519.045224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.045224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.089582 (E_RNA) where: Base-Base interactions energy: -345.380 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.155 local terms energy: -182.553888 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 9.044 (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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -516.201664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.201664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.389191 (E_RNA) where: Base-Base interactions energy: -352.119 where: short stacking energy: -160.038 Base-Backbone interact. energy: 3.790 local terms energy: -168.059965 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -39.992 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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -442.613142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.613142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.005462 (E_RNA) where: Base-Base interactions energy: -284.585 where: short stacking energy: -123.086 Base-Backbone interact. energy: -0.704 local terms energy: -157.716305 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -388.230083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.230083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.627657 (E_RNA) where: Base-Base interactions energy: -253.550 where: short stacking energy: -108.852 Base-Backbone interact. energy: -0.627 local terms energy: -134.450665 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -374.126847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.126847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.227039 (E_RNA) where: Base-Base interactions energy: -228.727 where: short stacking energy: -102.712 Base-Backbone interact. energy: -1.156 local terms energy: -144.344550 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -12.560 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: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -413.574230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.574230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.777458 (E_RNA) where: Base-Base interactions energy: -272.437 where: short stacking energy: -108.697 Base-Backbone interact. energy: -1.115 local terms energy: -140.225313 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -685.522211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.522211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.576145 (E_RNA) where: Base-Base interactions energy: -470.058 where: short stacking energy: -199.290 Base-Backbone interact. energy: -1.277 local terms energy: -214.241111 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -56.094 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -656.641132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.641132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.756046 (E_RNA) where: Base-Base interactions energy: -453.210 where: short stacking energy: -189.045 Base-Backbone interact. energy: -0.517 local terms energy: -203.029269 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -54.748 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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -614.356207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.356207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.421844 (E_RNA) where: Base-Base interactions energy: -426.963 where: short stacking energy: -181.583 Base-Backbone interact. energy: 0.985 local terms energy: -188.444114 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -48.875 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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -581.234942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.234942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.316848 (E_RNA) where: Base-Base interactions energy: -382.314 where: short stacking energy: -191.922 Base-Backbone interact. energy: -0.166 local terms energy: -198.837293 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -59.428 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: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -521.294086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.294086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.300740 (E_RNA) where: Base-Base interactions energy: -357.442 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.015 local terms energy: -163.844030 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -27.634 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: 354 Temperature: 1.150000 Total energy: -504.349094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.349094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.140311 (E_RNA) where: Base-Base interactions energy: -348.199 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.130 local terms energy: -164.811577 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 8.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -438.494641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.494641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.322611 (E_RNA) where: Base-Base interactions energy: -290.736 where: short stacking energy: -135.616 Base-Backbone interact. energy: -0.318 local terms energy: -148.269130 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -382.792840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.792840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.199601 (E_RNA) where: Base-Base interactions energy: -244.792 where: short stacking energy: -110.546 Base-Backbone interact. energy: -0.226 local terms energy: -138.180845 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -424.276064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.276064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.488259 (E_RNA) where: Base-Base interactions energy: -277.402 where: short stacking energy: -121.390 Base-Backbone interact. energy: 1.264 local terms energy: -148.349941 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -366.362935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.362935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.030316 (E_RNA) where: Base-Base interactions energy: -220.620 where: short stacking energy: -118.145 Base-Backbone interact. energy: -0.304 local terms energy: -146.106508 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -29.755 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: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -686.190172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.190172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.384599 (E_RNA) where: Base-Base interactions energy: -489.723 where: short stacking energy: -207.473 Base-Backbone interact. energy: 0.347 local terms energy: -197.008696 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -53.271 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: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -642.714414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.714414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.746305 (E_RNA) where: Base-Base interactions energy: -446.649 where: short stacking energy: -188.264 Base-Backbone interact. energy: 0.942 local terms energy: -197.038921 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -49.811 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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -621.740857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.740857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.938158 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -188.491 Base-Backbone interact. energy: -0.940 local terms energy: -184.067472 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -48.296 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: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -585.433399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.433399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.357976 (E_RNA) where: Base-Base interactions energy: -383.660 where: short stacking energy: -197.628 Base-Backbone interact. energy: -0.024 local terms energy: -202.674331 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -63.079 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -521.371254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.371254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.420846 (E_RNA) where: Base-Base interactions energy: -360.155 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.546 local terms energy: -160.719926 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -31.188 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: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -451.240233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.240233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.396697 (E_RNA) where: Base-Base interactions energy: -294.206 where: short stacking energy: -125.479 Base-Backbone interact. energy: -0.571 local terms energy: -156.619920 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -479.685454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.685454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.152076 (E_RNA) where: Base-Base interactions energy: -334.777 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.246 local terms energy: -154.128566 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 9.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -436.048163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.048163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.412595 (E_RNA) where: Base-Base interactions energy: -287.319 where: short stacking energy: -138.075 Base-Backbone interact. energy: -1.274 local terms energy: -147.819041 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -345.454511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.454511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.648168 (E_RNA) where: Base-Base interactions energy: -223.529 where: short stacking energy: -100.396 Base-Backbone interact. energy: 4.426 local terms energy: -126.545251 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -322.211041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.211041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.340777 (E_RNA) where: Base-Base interactions energy: -198.737 where: short stacking energy: -89.597 Base-Backbone interact. energy: -0.178 local terms energy: -123.426044 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -15.347 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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -689.064564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.064564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.244804 (E_RNA) where: Base-Base interactions energy: -472.338 where: short stacking energy: -196.495 Base-Backbone interact. energy: -1.216 local terms energy: -215.690151 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -54.175 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: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -634.352710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.352710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.688382 (E_RNA) where: Base-Base interactions energy: -447.270 where: short stacking energy: -203.082 Base-Backbone interact. energy: -0.161 local terms energy: -187.257828 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -53.881 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -634.327080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.327080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.423684 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -178.527 Base-Backbone interact. energy: -0.553 local terms energy: -206.191129 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -573.223615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.223615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.885136 (E_RNA) where: Base-Base interactions energy: -375.065 where: short stacking energy: -188.792 Base-Backbone interact. energy: -0.153 local terms energy: -198.666565 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -60.119 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -532.148392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.148392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.203285 (E_RNA) where: Base-Base interactions energy: -364.945 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.581 local terms energy: -166.677494 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -33.350 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: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -467.552696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.552696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.670011 (E_RNA) where: Base-Base interactions energy: -276.529 where: short stacking energy: -149.154 Base-Backbone interact. energy: -0.290 local terms energy: -190.851241 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -498.116992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.116992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.206491 (E_RNA) where: Base-Base interactions energy: -336.446 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.542 local terms energy: -171.218541 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 10.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -463.577538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.577538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.402730 (E_RNA) where: Base-Base interactions energy: -307.184 where: short stacking energy: -137.167 Base-Backbone interact. energy: 3.044 local terms energy: -160.262667 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -379.630077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.630077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.010254 (E_RNA) where: Base-Base interactions energy: -241.321 where: short stacking energy: -118.905 Base-Backbone interact. energy: 1.055 local terms energy: -139.744255 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -324.977294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.977294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.190836 (E_RNA) where: Base-Base interactions energy: -194.152 where: short stacking energy: -94.247 Base-Backbone interact. energy: -0.754 local terms energy: -130.285040 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -15.289 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: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -675.440601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.440601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.045956 (E_RNA) where: Base-Base interactions energy: -464.024 where: short stacking energy: -195.575 Base-Backbone interact. energy: -0.940 local terms energy: -211.081405 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -58.073 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: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -653.647459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.647459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.046415 (E_RNA) where: Base-Base interactions energy: -455.401 where: short stacking energy: -186.652 Base-Backbone interact. energy: 2.348 local terms energy: -200.993720 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -622.546709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.546709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.566231 (E_RNA) where: Base-Base interactions energy: -427.400 where: short stacking energy: -178.623 Base-Backbone interact. energy: 0.782 local terms energy: -195.947380 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -50.081 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: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -590.879767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.879767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.841341 (E_RNA) where: Base-Base interactions energy: -394.912 where: short stacking energy: -184.383 Base-Backbone interact. energy: -0.063 local terms energy: -196.865963 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -57.038 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -524.242341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.242341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.318262 (E_RNA) where: Base-Base interactions energy: -350.699 where: short stacking energy: -149.600 Base-Backbone interact. energy: -0.496 local terms energy: -173.122780 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -39.912 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: 357 Temperature: 1.150000 Total energy: -502.888993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.888993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.063015 (E_RNA) where: Base-Base interactions energy: -314.899 where: short stacking energy: -153.636 Base-Backbone interact. energy: -1.299 local terms energy: -186.864379 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -42.598 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -487.541349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.541349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.388078 (E_RNA) where: Base-Base interactions energy: -340.346 where: short stacking energy: -142.493 Base-Backbone interact. energy: -0.012 local terms energy: -158.029988 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 10.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -438.307119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.307119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.530207 (E_RNA) where: Base-Base interactions energy: -289.022 where: short stacking energy: -128.005 Base-Backbone interact. energy: -1.003 local terms energy: -148.504833 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -31.566 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: 357 Temperature: 1.300000 Total energy: -355.046117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.046117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.424034 (E_RNA) where: Base-Base interactions energy: -219.729 where: short stacking energy: -100.748 Base-Backbone interact. energy: 0.031 local terms energy: -135.725559 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -321.168051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.168051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.192666 (E_RNA) where: Base-Base interactions energy: -209.646 where: short stacking energy: -103.596 Base-Backbone interact. energy: 2.291 local terms energy: -113.837676 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -9.548 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: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -677.913079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.913079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.975018 (E_RNA) where: Base-Base interactions energy: -463.974 where: short stacking energy: -197.262 Base-Backbone interact. energy: -2.322 local terms energy: -211.679037 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -57.209 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -670.355251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.355251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.879398 (E_RNA) where: Base-Base interactions energy: -462.343 where: short stacking energy: -198.904 Base-Backbone interact. energy: 1.237 local terms energy: -209.773605 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -602.054271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.054271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.706309 (E_RNA) where: Base-Base interactions energy: -402.011 where: short stacking energy: -193.315 Base-Backbone interact. energy: -0.541 local terms energy: -200.154013 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -59.982 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: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -604.092734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.092734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.585225 (E_RNA) where: Base-Base interactions energy: -407.257 where: short stacking energy: -172.679 Base-Backbone interact. energy: 0.762 local terms energy: -198.089974 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -518.032011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.032011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.259373 (E_RNA) where: Base-Base interactions energy: -333.132 where: short stacking energy: -156.674 Base-Backbone interact. energy: 0.217 local terms energy: -185.345009 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -45.273 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: 358 Temperature: 1.150000 Total energy: -507.344487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.344487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.350768 (E_RNA) where: Base-Base interactions energy: -352.059 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.809 local terms energy: -154.482734 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -484.260373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.260373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.367901 (E_RNA) where: Base-Base interactions energy: -305.317 where: short stacking energy: -153.700 Base-Backbone interact. energy: -0.659 local terms energy: -187.391995 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 9.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -412.811113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.811113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.890493 (E_RNA) where: Base-Base interactions energy: -262.582 where: short stacking energy: -122.221 Base-Backbone interact. energy: -0.763 local terms energy: -149.546008 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -22.900 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: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -348.705335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.705335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.917257 (E_RNA) where: Base-Base interactions energy: -218.583 where: short stacking energy: -94.751 Base-Backbone interact. energy: -0.248 local terms energy: -130.086430 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -6.978 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -343.400183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.400183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.505951 (E_RNA) where: Base-Base interactions energy: -219.306 where: short stacking energy: -93.894 Base-Backbone interact. energy: 1.033 local terms energy: -125.233167 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -691.756309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.756309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.869784 (E_RNA) where: Base-Base interactions energy: -477.284 where: short stacking energy: -199.833 Base-Backbone interact. energy: 0.706 local terms energy: -215.292189 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -57.123 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -660.670526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.670526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.243722 (E_RNA) where: Base-Base interactions energy: -459.444 where: short stacking energy: -196.433 Base-Backbone interact. energy: 0.630 local terms energy: -202.429188 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -55.880 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: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -597.916554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.916554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.487234 (E_RNA) where: Base-Base interactions energy: -405.721 where: short stacking energy: -188.015 Base-Backbone interact. energy: 0.127 local terms energy: -192.892705 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -53.070 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: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -592.036777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.036777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.582858 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -181.786 Base-Backbone interact. energy: 1.285 local terms energy: -171.452358 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -511.581758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.581758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.649658 (E_RNA) where: Base-Base interactions energy: -315.709 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.158 local terms energy: -195.783162 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -524.332495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.332495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.553775 (E_RNA) where: Base-Base interactions energy: -359.127 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.369 local terms energy: -175.057878 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 10.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -510.482536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.482536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.660398 (E_RNA) where: Base-Base interactions energy: -359.363 where: short stacking energy: -149.147 Base-Backbone interact. energy: -0.971 local terms energy: -150.326219 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -33.193 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: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -454.566094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.566094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.035272 (E_RNA) where: Base-Base interactions energy: -311.757 where: short stacking energy: -131.284 Base-Backbone interact. energy: -0.216 local terms energy: -143.062932 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -347.815765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.815765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.871808 (E_RNA) where: Base-Base interactions energy: -216.316 where: short stacking energy: -97.596 Base-Backbone interact. energy: 1.447 local terms energy: -133.003301 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -12.492 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -330.180006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.180006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.367641 (E_RNA) where: Base-Base interactions energy: -188.682 where: short stacking energy: -93.082 Base-Backbone interact. energy: -0.786 local terms energy: -140.900024 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -672.071057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.071057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.110878 (E_RNA) where: Base-Base interactions energy: -461.571 where: short stacking energy: -206.844 Base-Backbone interact. energy: -1.314 local terms energy: -209.225043 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -55.339 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: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -671.310286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.310286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.872609 (E_RNA) where: Base-Base interactions energy: -462.684 where: short stacking energy: -199.754 Base-Backbone interact. energy: -1.900 local terms energy: -207.288400 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -620.449099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.449099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.517557 (E_RNA) where: Base-Base interactions energy: -419.567 where: short stacking energy: -176.471 Base-Backbone interact. energy: 0.642 local terms energy: -201.592842 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -581.090445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.090445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.354228 (E_RNA) where: Base-Base interactions energy: -377.327 where: short stacking energy: -185.914 Base-Backbone interact. energy: -0.064 local terms energy: -203.964005 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -54.201 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: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -571.875056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.157674 (E_RNA) where: Base-Base interactions energy: -371.920 where: short stacking energy: -186.690 Base-Backbone interact. energy: -1.116 local terms energy: -209.121730 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -62.062 Dist. restrs. and SS energy: 10.283 (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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -489.167804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.167804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.378960 (E_RNA) where: Base-Base interactions energy: -314.209 where: short stacking energy: -158.521 Base-Backbone interact. energy: 1.893 local terms energy: -177.062752 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -504.892199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.892199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.918539 (E_RNA) where: Base-Base interactions energy: -347.244 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.601 local terms energy: -157.073891 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -30.992 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: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -455.921684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.921684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.221640 (E_RNA) where: Base-Base interactions energy: -299.330 where: short stacking energy: -130.568 Base-Backbone interact. energy: -0.335 local terms energy: -156.556089 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -23.122 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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -337.651729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.651729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.957015 (E_RNA) where: Base-Base interactions energy: -202.826 where: short stacking energy: -85.127 Base-Backbone interact. energy: -0.135 local terms energy: -134.995142 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -14.966 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -301.993538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.993538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.418945 (E_RNA) where: Base-Base interactions energy: -193.989 where: short stacking energy: -82.067 Base-Backbone interact. energy: 1.339 local terms energy: -109.768957 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -672.446779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.446779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.511394 (E_RNA) where: Base-Base interactions energy: -469.877 where: short stacking energy: -206.110 Base-Backbone interact. energy: 0.902 local terms energy: -203.536578 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -660.768664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.768664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.241734 (E_RNA) where: Base-Base interactions energy: -454.154 where: short stacking energy: -190.945 Base-Backbone interact. energy: -0.013 local terms energy: -207.074806 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -628.777799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.777799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.817153 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -195.155 Base-Backbone interact. energy: -0.567 local terms energy: -197.775062 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -55.845 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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -591.247007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.247007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.555410 (E_RNA) where: Base-Base interactions energy: -393.746 where: short stacking energy: -196.955 Base-Backbone interact. energy: -1.211 local terms energy: -205.597806 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -60.063 Dist. restrs. and SS energy: 9.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -574.430726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.430726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.974991 (E_RNA) where: Base-Base interactions energy: -380.872 where: short stacking energy: -182.771 Base-Backbone interact. energy: -0.201 local terms energy: -193.901660 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -48.365 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: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -525.661553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.661553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.151005 (E_RNA) where: Base-Base interactions energy: -356.188 where: short stacking energy: -140.613 Base-Backbone interact. energy: -1.273 local terms energy: -168.690371 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -492.210243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.210243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.252634 (E_RNA) where: Base-Base interactions energy: -329.969 where: short stacking energy: -157.322 Base-Backbone interact. energy: -1.013 local terms energy: -161.270796 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -443.839540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.839540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.149892 (E_RNA) where: Base-Base interactions energy: -290.833 where: short stacking energy: -125.682 Base-Backbone interact. energy: -0.632 local terms energy: -152.684579 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -31.931 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: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -320.887427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.887427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.981808 (E_RNA) where: Base-Base interactions energy: -188.997 where: short stacking energy: -87.847 Base-Backbone interact. energy: -1.070 local terms energy: -130.913999 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -336.813940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.813940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.362902 (E_RNA) where: Base-Base interactions energy: -211.012 where: short stacking energy: -91.121 Base-Backbone interact. energy: 0.911 local terms energy: -127.262306 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -9.958 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: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -671.232148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.232148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.566436 (E_RNA) where: Base-Base interactions energy: -468.805 where: short stacking energy: -193.932 Base-Backbone interact. energy: -1.098 local terms energy: -201.663621 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -649.086089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.086089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.185071 (E_RNA) where: Base-Base interactions energy: -462.912 where: short stacking energy: -186.224 Base-Backbone interact. energy: -1.317 local terms energy: -184.956124 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -47.921 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: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -599.796011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.796011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.463827 (E_RNA) where: Base-Base interactions energy: -403.753 where: short stacking energy: -189.645 Base-Backbone interact. energy: -0.294 local terms energy: -205.416430 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: 9.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -596.897730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.897730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.963033 (E_RNA) where: Base-Base interactions energy: -412.230 where: short stacking energy: -181.987 Base-Backbone interact. energy: -0.750 local terms energy: -183.982846 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -46.852 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: 362 Temperature: 1.100000 Total energy: -539.951451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.951451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.082288 (E_RNA) where: Base-Base interactions energy: -354.326 where: short stacking energy: -154.819 Base-Backbone interact. energy: -1.135 local terms energy: -184.621467 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -40.414 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: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -533.196078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.196078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.517847 (E_RNA) where: Base-Base interactions energy: -357.347 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.545 local terms energy: -175.626147 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -44.825 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: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -457.381849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.381849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.567286 (E_RNA) where: Base-Base interactions energy: -296.866 where: short stacking energy: -125.582 Base-Backbone interact. energy: 0.878 local terms energy: -161.578884 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -25.036 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: 362 Temperature: 1.250000 Total energy: -466.437407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.437407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.581563 (E_RNA) where: Base-Base interactions energy: -315.663 where: short stacking energy: -149.581 Base-Backbone interact. energy: 0.384 local terms energy: -151.301874 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -391.569477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.569477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.917949 (E_RNA) where: Base-Base interactions energy: -231.590 where: short stacking energy: -111.907 Base-Backbone interact. energy: 1.593 local terms energy: -161.921035 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -343.537374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.537374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.668595 (E_RNA) where: Base-Base interactions energy: -208.897 where: short stacking energy: -96.434 Base-Backbone interact. energy: -1.433 local terms energy: -133.338959 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -21.093 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: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -678.063238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.063238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.449936 (E_RNA) where: Base-Base interactions energy: -470.760 where: short stacking energy: -207.461 Base-Backbone interact. energy: -0.844 local terms energy: -206.845300 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -57.200 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -651.561178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.561178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.593833 (E_RNA) where: Base-Base interactions energy: -452.480 where: short stacking energy: -177.904 Base-Backbone interact. energy: -0.745 local terms energy: -198.369150 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -45.685 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: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -607.018266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.018266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.896852 (E_RNA) where: Base-Base interactions energy: -408.214 where: short stacking energy: -195.117 Base-Backbone interact. energy: -0.362 local terms energy: -208.320162 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -61.111 Dist. restrs. and SS energy: 9.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -637.847196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.847196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.101147 (E_RNA) where: Base-Base interactions energy: -450.392 where: short stacking energy: -191.834 Base-Backbone interact. energy: 0.038 local terms energy: -187.747632 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -54.957 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: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -549.375316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.375316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.529444 (E_RNA) where: Base-Base interactions energy: -357.943 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.967 local terms energy: -190.619831 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -42.501 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: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -538.971866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.971866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.667325 (E_RNA) where: Base-Base interactions energy: -364.503 where: short stacking energy: -180.999 Base-Backbone interact. energy: -0.450 local terms energy: -174.714556 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -439.589530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.589530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.999393 (E_RNA) where: Base-Base interactions energy: -290.836 where: short stacking energy: -121.705 Base-Backbone interact. energy: 1.639 local terms energy: -150.802760 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -381.704512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.704512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.151890 (E_RNA) where: Base-Base interactions energy: -238.666 where: short stacking energy: -117.201 Base-Backbone interact. energy: 3.393 local terms energy: -146.878563 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -437.316512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.316512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.539222 (E_RNA) where: Base-Base interactions energy: -283.007 where: short stacking energy: -137.308 Base-Backbone interact. energy: 3.611 local terms energy: -158.143224 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -37.506 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: 363 Temperature: 1.350000 Total energy: -326.602822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.602822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.997454 (E_RNA) where: Base-Base interactions energy: -210.334 where: short stacking energy: -98.216 Base-Backbone interact. energy: 1.602 local terms energy: -118.265347 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -674.886127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.886127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.113291 (E_RNA) where: Base-Base interactions energy: -476.991 where: short stacking energy: -198.521 Base-Backbone interact. energy: -0.637 local terms energy: -197.484898 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -56.193 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: 364 Temperature: 0.950000 Total energy: -650.426072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.426072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.721709 (E_RNA) where: Base-Base interactions energy: -455.388 where: short stacking energy: -196.292 Base-Backbone interact. energy: -1.270 local terms energy: -194.063706 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -53.778 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: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -628.639051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.639051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.695476 (E_RNA) where: Base-Base interactions energy: -439.055 where: short stacking energy: -177.468 Base-Backbone interact. energy: 1.104 local terms energy: -190.744292 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -44.608 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: 364 Temperature: 1.050000 Total energy: -599.283323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.283323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.687984 (E_RNA) where: Base-Base interactions energy: -402.685 where: short stacking energy: -199.443 Base-Backbone interact. energy: -0.007 local terms energy: -206.996100 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -58.915 Dist. restrs. and SS energy: 10.405 (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: 364 Temperature: 1.100000 Total energy: -550.530277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.530277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.803655 (E_RNA) where: Base-Base interactions energy: -358.540 where: short stacking energy: -164.513 Base-Backbone interact. energy: 0.371 local terms energy: -192.634748 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -46.046 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: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -572.047859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.047859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.422959 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.487 local terms energy: -165.924367 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -470.201659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.201659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.588019 (E_RNA) where: Base-Base interactions energy: -311.479 where: short stacking energy: -138.741 Base-Backbone interact. energy: -2.888 local terms energy: -156.220790 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -30.454 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: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -410.289096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.289096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.380956 (E_RNA) where: Base-Base interactions energy: -252.158 where: short stacking energy: -110.839 Base-Backbone interact. energy: -1.019 local terms energy: -157.203631 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -397.524475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.524475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.540758 (E_RNA) where: Base-Base interactions energy: -258.003 where: short stacking energy: -124.740 Base-Backbone interact. energy: -0.784 local terms energy: -138.754604 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -24.991 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: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -324.363527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.363527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.389934 (E_RNA) where: Base-Base interactions energy: -214.966 where: short stacking energy: -106.886 Base-Backbone interact. energy: -1.826 local terms energy: -107.598312 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -676.322378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.322378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.514494 (E_RNA) where: Base-Base interactions energy: -475.680 where: short stacking energy: -206.063 Base-Backbone interact. energy: -0.217 local terms energy: -200.617386 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -52.781 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: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -637.392839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.392839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.598233 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -192.211 Base-Backbone interact. energy: -0.435 local terms energy: -202.061123 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -636.079862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.079862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.503090 (E_RNA) where: Base-Base interactions energy: -437.146 where: short stacking energy: -184.675 Base-Backbone interact. energy: -1.025 local terms energy: -198.332256 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -52.433 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: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -566.602159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.602159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.278789 (E_RNA) where: Base-Base interactions energy: -374.150 where: short stacking energy: -196.106 Base-Backbone interact. energy: -0.012 local terms energy: -193.116870 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -56.756 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -590.949838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.949838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.691885 (E_RNA) where: Base-Base interactions energy: -401.507 where: short stacking energy: -189.552 Base-Backbone interact. energy: -0.339 local terms energy: -198.845867 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: 9.742 (S_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: 365 Temperature: 1.150000 Total energy: -537.223394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.223394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.422627 (E_RNA) where: Base-Base interactions energy: -366.127 where: short stacking energy: -143.559 Base-Backbone interact. energy: -1.877 local terms energy: -169.418611 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -37.958 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: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -488.576981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.576981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.768388 (E_RNA) where: Base-Base interactions energy: -329.352 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.557 local terms energy: -158.859416 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -39.373 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: 365 Temperature: 1.250000 Total energy: -406.047378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.047378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.178348 (E_RNA) where: Base-Base interactions energy: -251.864 where: short stacking energy: -122.799 Base-Backbone interact. energy: 0.615 local terms energy: -154.929298 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -35.515 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: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -360.950603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.950603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.020354 (E_RNA) where: Base-Base interactions energy: -213.596 where: short stacking energy: -97.131 Base-Backbone interact. energy: -0.162 local terms energy: -147.261984 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -317.884718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.884718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.093497 (E_RNA) where: Base-Base interactions energy: -199.686 where: short stacking energy: -88.574 Base-Backbone interact. energy: -0.733 local terms energy: -117.674229 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: 2.912 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: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -706.172296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.172296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.405126 (E_RNA) where: Base-Base interactions energy: -487.191 where: short stacking energy: -211.084 Base-Backbone interact. energy: -1.569 local terms energy: -217.645174 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -61.264 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: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -637.517788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.517788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.743698 (E_RNA) where: Base-Base interactions energy: -443.040 where: short stacking energy: -188.998 Base-Backbone interact. energy: 0.301 local terms energy: -195.003882 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -640.910128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.910128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.122502 (E_RNA) where: Base-Base interactions energy: -453.801 where: short stacking energy: -200.063 Base-Backbone interact. energy: 2.293 local terms energy: -189.614112 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -50.913 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -577.054242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.054242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.116430 (E_RNA) where: Base-Base interactions energy: -379.739 where: short stacking energy: -189.876 Base-Backbone interact. energy: -0.161 local terms energy: -197.217035 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -53.799 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: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -571.300322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.300322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.668789 (E_RNA) where: Base-Base interactions energy: -389.424 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.790 local terms energy: -181.455570 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -37.948 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -568.634264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.634264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.482958 (E_RNA) where: Base-Base interactions energy: -376.947 where: short stacking energy: -172.730 Base-Backbone interact. energy: -0.328 local terms energy: -201.208408 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: 9.849 (S_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: 366 Temperature: 1.200000 Total energy: -450.817576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.817576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.021624 (E_RNA) where: Base-Base interactions energy: -301.472 where: short stacking energy: -130.988 Base-Backbone interact. energy: -0.462 local terms energy: -149.087652 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -24.099 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: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -460.714361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.714361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.907295 (E_RNA) where: Base-Base interactions energy: -302.957 where: short stacking energy: -143.289 Base-Backbone interact. energy: -0.675 local terms energy: -157.275141 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -346.774559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.774559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.045597 (E_RNA) where: Base-Base interactions energy: -206.164 where: short stacking energy: -110.615 Base-Backbone interact. energy: 0.710 local terms energy: -141.591461 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -355.051247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.051247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.607668 (E_RNA) where: Base-Base interactions energy: -239.618 where: short stacking energy: -96.896 Base-Backbone interact. energy: -0.375 local terms energy: -115.614732 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -687.934205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.934205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.096911 (E_RNA) where: Base-Base interactions energy: -479.789 where: short stacking energy: -196.076 Base-Backbone interact. energy: -1.422 local terms energy: -206.885521 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -54.767 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -657.733944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.733944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.429915 (E_RNA) where: Base-Base interactions energy: -466.769 where: short stacking energy: -204.912 Base-Backbone interact. energy: -0.436 local terms energy: -191.225670 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -54.216 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -638.359988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.359988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.695033 (E_RNA) where: Base-Base interactions energy: -447.617 where: short stacking energy: -198.562 Base-Backbone interact. energy: -0.949 local terms energy: -190.129469 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -578.160325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.160325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.544232 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.162 local terms energy: -153.945707 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -557.839257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.839257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.392262 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -188.598 Base-Backbone interact. energy: -0.276 local terms energy: -182.576149 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -573.278435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.278435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.276905 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -178.048 Base-Backbone interact. energy: -1.192 local terms energy: -199.866958 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -57.865 Dist. restrs. and SS energy: 8.998 (S_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: 367 Temperature: 1.200000 Total energy: -479.831610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.831610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.953537 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.671 local terms energy: -164.698705 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -445.467376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.467376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.825157 (E_RNA) where: Base-Base interactions energy: -308.304 where: short stacking energy: -136.602 Base-Backbone interact. energy: -0.454 local terms energy: -137.067083 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -361.023396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.023396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.543877 (E_RNA) where: Base-Base interactions energy: -217.593 where: short stacking energy: -112.643 Base-Backbone interact. energy: -0.032 local terms energy: -143.918524 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -22.271 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: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -319.001929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.001929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.234949 (E_RNA) where: Base-Base interactions energy: -205.542 where: short stacking energy: -93.605 Base-Backbone interact. energy: 1.890 local terms energy: -115.583754 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -4.755 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -678.193917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.193917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.315430 (E_RNA) where: Base-Base interactions energy: -481.465 where: short stacking energy: -211.555 Base-Backbone interact. energy: -0.548 local terms energy: -196.303033 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -55.157 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -675.401662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.401662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.537049 (E_RNA) where: Base-Base interactions energy: -469.744 where: short stacking energy: -198.439 Base-Backbone interact. energy: -1.605 local terms energy: -204.187404 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -49.094 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: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -629.023038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.023038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.330177 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -185.523 Base-Backbone interact. energy: -0.995 local terms energy: -199.672542 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -48.855 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: 368 Temperature: 1.050000 Total energy: -603.692980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.692980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.788096 (E_RNA) where: Base-Base interactions energy: -416.960 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.824 local terms energy: -186.003873 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -41.424 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: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -555.867924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.867924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.122017 (E_RNA) where: Base-Base interactions energy: -367.761 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.556 local terms energy: -196.804194 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -571.443769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.443769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.594781 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.406 local terms energy: -194.373737 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -53.182 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: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -448.340627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.340627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.389481 (E_RNA) where: Base-Base interactions energy: -288.945 where: short stacking energy: -130.638 Base-Backbone interact. energy: 1.048 local terms energy: -160.492136 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -27.492 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: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -433.119438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.119438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.505208 (E_RNA) where: Base-Base interactions energy: -284.602 where: short stacking energy: -126.177 Base-Backbone interact. energy: 0.632 local terms energy: -149.535427 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -31.706 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: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -343.628200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.628200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.872365 (E_RNA) where: Base-Base interactions energy: -193.107 where: short stacking energy: -93.444 Base-Backbone interact. energy: 1.298 local terms energy: -152.063492 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -16.996 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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -363.721237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.721237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.068670 (E_RNA) where: Base-Base interactions energy: -224.300 where: short stacking energy: -90.076 Base-Backbone interact. energy: -0.130 local terms energy: -139.638125 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -685.654471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.654471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.780057 (E_RNA) where: Base-Base interactions energy: -475.812 where: short stacking energy: -204.202 Base-Backbone interact. energy: -0.752 local terms energy: -209.215809 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -54.690 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -661.044125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.044125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.059963 (E_RNA) where: Base-Base interactions energy: -455.560 where: short stacking energy: -186.404 Base-Backbone interact. energy: -0.864 local terms energy: -204.636819 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -54.728 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -644.059228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.059228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.059228 (E_RNA) where: Base-Base interactions energy: -443.876 where: short stacking energy: -188.684 Base-Backbone interact. energy: -0.862 local terms energy: -199.321416 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -52.631 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: 369 Temperature: 1.050000 Total energy: -575.455870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.455870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.502148 (E_RNA) where: Base-Base interactions energy: -393.801 where: short stacking energy: -162.519 Base-Backbone interact. energy: -1.092 local terms energy: -180.609124 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -39.916 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: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -552.466466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.466466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.254753 (E_RNA) where: Base-Base interactions energy: -388.074 where: short stacking energy: -162.586 Base-Backbone interact. energy: 0.481 local terms energy: -173.662430 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -557.076031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.076031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.345844 (E_RNA) where: Base-Base interactions energy: -371.665 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.222 local terms energy: -185.459399 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -444.885601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.885601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.059984 (E_RNA) where: Base-Base interactions energy: -293.671 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.741 local terms energy: -150.647532 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -28.343 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: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -449.009876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.009876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.152081 (E_RNA) where: Base-Base interactions energy: -308.507 where: short stacking energy: -132.357 Base-Backbone interact. energy: 0.364 local terms energy: -141.008467 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -35.637 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: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -372.187690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.187690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.378562 (E_RNA) where: Base-Base interactions energy: -229.201 where: short stacking energy: -122.115 Base-Backbone interact. energy: -0.618 local terms energy: -142.559657 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -28.021 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: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -330.142524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.142524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.997107 (E_RNA) where: Base-Base interactions energy: -203.094 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.581 local terms energy: -128.322707 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -699.683491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.683491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.751908 (E_RNA) where: Base-Base interactions energy: -492.141 where: short stacking energy: -212.838 Base-Backbone interact. energy: -0.666 local terms energy: -206.945139 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -58.004 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: 370 Temperature: 0.950000 Total energy: -657.308673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.308673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.346398 (E_RNA) where: Base-Base interactions energy: -455.635 where: short stacking energy: -192.180 Base-Backbone interact. energy: -0.752 local terms energy: -200.958765 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -55.194 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -630.551547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.551547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.804801 (E_RNA) where: Base-Base interactions energy: -440.647 where: short stacking energy: -179.392 Base-Backbone interact. energy: -0.929 local terms energy: -189.228003 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -43.749 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: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -587.668387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.668387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.009292 (E_RNA) where: Base-Base interactions energy: -399.739 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.555 local terms energy: -187.715201 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -43.863 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: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -557.790058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.790058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.549346 (E_RNA) where: Base-Base interactions energy: -390.629 where: short stacking energy: -178.247 Base-Backbone interact. energy: -1.018 local terms energy: -175.902535 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -525.969653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.969653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.022791 (E_RNA) where: Base-Base interactions energy: -346.706 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.365 local terms energy: -178.951662 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -45.872 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: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -468.009816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.009816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.632851 (E_RNA) where: Base-Base interactions energy: -303.864 where: short stacking energy: -149.524 Base-Backbone interact. energy: -0.586 local terms energy: -164.183117 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -395.599725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.599725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.079835 (E_RNA) where: Base-Base interactions energy: -243.539 where: short stacking energy: -115.754 Base-Backbone interact. energy: -0.549 local terms energy: -151.991572 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -345.969711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.969711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.176082 (E_RNA) where: Base-Base interactions energy: -202.289 where: short stacking energy: -101.641 Base-Backbone interact. energy: -0.559 local terms energy: -143.327862 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -339.283873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.283873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.458768 (E_RNA) where: Base-Base interactions energy: -210.911 where: short stacking energy: -100.918 Base-Backbone interact. energy: -0.482 local terms energy: -128.065806 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -15.857 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: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -684.536395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.536395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.543840 (E_RNA) where: Base-Base interactions energy: -477.742 where: short stacking energy: -206.603 Base-Backbone interact. energy: 1.527 local terms energy: -208.329152 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -57.889 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: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -654.665342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.665342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.385231 (E_RNA) where: Base-Base interactions energy: -455.121 where: short stacking energy: -197.071 Base-Backbone interact. energy: -0.957 local terms energy: -199.307374 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -53.819 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -630.000419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.000419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.183774 (E_RNA) where: Base-Base interactions energy: -446.536 where: short stacking energy: -187.617 Base-Backbone interact. energy: 0.765 local terms energy: -184.413363 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -46.112 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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -574.579535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.579535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.881593 (E_RNA) where: Base-Base interactions energy: -406.519 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.988 local terms energy: -167.374900 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -588.873485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.873485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.129590 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -184.383 Base-Backbone interact. energy: 0.950 local terms energy: -209.897250 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -57.128 Dist. restrs. and SS energy: 10.256 (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: 371 Temperature: 1.150000 Total energy: -548.772615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.772615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.288481 (E_RNA) where: Base-Base interactions energy: -356.910 where: short stacking energy: -182.469 Base-Backbone interact. energy: -0.380 local terms energy: -191.998670 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -56.290 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: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -477.478019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.478019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.905528 (E_RNA) where: Base-Base interactions energy: -300.141 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.461 local terms energy: -177.303463 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -370.208483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.208483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.624864 (E_RNA) where: Base-Base interactions energy: -212.428 where: short stacking energy: -97.920 Base-Backbone interact. energy: 1.038 local terms energy: -159.235065 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -396.859930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.859930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.141129 (E_RNA) where: Base-Base interactions energy: -260.917 where: short stacking energy: -120.323 Base-Backbone interact. energy: -0.761 local terms energy: -135.462616 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -24.960 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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -338.108001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.108001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.131861 (E_RNA) where: Base-Base interactions energy: -191.635 where: short stacking energy: -82.249 Base-Backbone interact. energy: 0.174 local terms energy: -146.670294 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -10.108 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: 372 Temperature: 0.900000 Total energy: -705.689186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.689186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.798017 (E_RNA) where: Base-Base interactions energy: -487.301 where: short stacking energy: -220.153 Base-Backbone interact. energy: -1.094 local terms energy: -217.402109 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -654.547916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.547916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.139805 (E_RNA) where: Base-Base interactions energy: -450.509 where: short stacking energy: -201.800 Base-Backbone interact. energy: -0.853 local terms energy: -203.777552 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -627.725010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.725010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.947554 (E_RNA) where: Base-Base interactions energy: -437.106 where: short stacking energy: -182.754 Base-Backbone interact. energy: -0.139 local terms energy: -190.703023 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -48.427 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -567.163009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.163009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.906759 (E_RNA) where: Base-Base interactions energy: -397.739 where: short stacking energy: -169.762 Base-Backbone interact. energy: 0.538 local terms energy: -170.705748 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -550.491092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.491092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.075901 (E_RNA) where: Base-Base interactions energy: -379.713 where: short stacking energy: -186.975 Base-Backbone interact. energy: -0.672 local terms energy: -179.691278 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 9.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -543.854189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.854189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.351329 (E_RNA) where: Base-Base interactions energy: -368.317 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.015 local terms energy: -176.019257 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -452.733604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.733604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.797547 (E_RNA) where: Base-Base interactions energy: -274.262 where: short stacking energy: -127.177 Base-Backbone interact. energy: -1.610 local terms energy: -176.925836 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -369.880105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.880105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.986519 (E_RNA) where: Base-Base interactions energy: -228.189 where: short stacking energy: -108.673 Base-Backbone interact. energy: -0.777 local terms energy: -141.020278 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -21.228 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -391.520341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.520341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.855762 (E_RNA) where: Base-Base interactions energy: -251.672 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.283 local terms energy: -139.900823 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -334.001369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.001369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.348319 (E_RNA) where: Base-Base interactions energy: -197.628 where: short stacking energy: -87.648 Base-Backbone interact. energy: 0.060 local terms energy: -136.780928 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -680.232763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.232763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.411572 (E_RNA) where: Base-Base interactions energy: -481.747 where: short stacking energy: -218.216 Base-Backbone interact. energy: -0.728 local terms energy: -197.937042 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -664.479058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.479058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.773830 (E_RNA) where: Base-Base interactions energy: -463.501 where: short stacking energy: -199.920 Base-Backbone interact. energy: 2.843 local terms energy: -204.115403 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -56.449 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: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -646.468993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.468993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.743090 (E_RNA) where: Base-Base interactions energy: -449.528 where: short stacking energy: -192.045 Base-Backbone interact. energy: -1.117 local terms energy: -196.098284 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -53.188 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -583.009134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.009134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.720869 (E_RNA) where: Base-Base interactions energy: -395.666 where: short stacking energy: -189.537 Base-Backbone interact. energy: -0.126 local terms energy: -196.928717 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -56.404 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -525.173311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.173311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.597650 (E_RNA) where: Base-Base interactions energy: -352.913 where: short stacking energy: -154.518 Base-Backbone interact. energy: -0.597 local terms energy: -172.087571 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -36.369 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: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -539.056668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.056668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.190934 (E_RNA) where: Base-Base interactions energy: -354.297 where: short stacking energy: -182.667 Base-Backbone interact. energy: -0.401 local terms energy: -184.493298 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -55.264 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -443.603531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.603531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.812644 (E_RNA) where: Base-Base interactions energy: -288.394 where: short stacking energy: -148.982 Base-Backbone interact. energy: -0.476 local terms energy: -154.942428 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -418.551690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.551690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.917400 (E_RNA) where: Base-Base interactions energy: -254.545 where: short stacking energy: -119.567 Base-Backbone interact. energy: -0.244 local terms energy: -164.128866 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -335.452617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.452617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.891303 (E_RNA) where: Base-Base interactions energy: -197.914 where: short stacking energy: -100.262 Base-Backbone interact. energy: -0.849 local terms energy: -137.128753 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -368.673241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.673241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.008358 (E_RNA) where: Base-Base interactions energy: -237.978 where: short stacking energy: -98.506 Base-Backbone interact. energy: 0.755 local terms energy: -131.785650 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -681.932078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.932078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.127443 (E_RNA) where: Base-Base interactions energy: -476.813 where: short stacking energy: -210.101 Base-Backbone interact. energy: 0.588 local terms energy: -205.902324 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -667.629268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.629268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.805594 (E_RNA) where: Base-Base interactions energy: -463.226 where: short stacking energy: -203.959 Base-Backbone interact. energy: -1.075 local terms energy: -203.504967 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -620.828812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.828812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.164296 (E_RNA) where: Base-Base interactions energy: -423.903 where: short stacking energy: -183.362 Base-Backbone interact. energy: -0.813 local terms energy: -196.447654 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -584.077717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.077717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771653 (E_RNA) where: Base-Base interactions energy: -395.899 where: short stacking energy: -185.273 Base-Backbone interact. energy: -0.589 local terms energy: -199.283532 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -59.321 Dist. restrs. and SS energy: 11.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -545.698816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.698816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.755726 (E_RNA) where: Base-Base interactions energy: -359.312 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.334 local terms energy: -186.109733 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -47.876 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: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -518.130377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.130377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.459956 (E_RNA) where: Base-Base interactions energy: -370.829 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.867 local terms energy: -146.764510 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -29.564 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: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -454.663097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.663097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.881095 (E_RNA) where: Base-Base interactions energy: -286.137 where: short stacking energy: -136.407 Base-Backbone interact. energy: -0.593 local terms energy: -168.151063 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -420.374400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.374400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.676911 (E_RNA) where: Base-Base interactions energy: -260.099 where: short stacking energy: -115.904 Base-Backbone interact. energy: 3.406 local terms energy: -163.984554 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -369.778028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.778028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.032934 (E_RNA) where: Base-Base interactions energy: -223.937 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.390 local terms energy: -145.706198 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -358.398299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.398299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.821015 (E_RNA) where: Base-Base interactions energy: -223.546 where: short stacking energy: -114.856 Base-Backbone interact. energy: 0.253 local terms energy: -135.528622 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -683.213880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.213880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.236912 (E_RNA) where: Base-Base interactions energy: -473.680 where: short stacking energy: -209.452 Base-Backbone interact. energy: 0.346 local terms energy: -209.902774 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -55.447 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: 375 Temperature: 0.950000 Total energy: -667.631105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.631105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.877886 (E_RNA) where: Base-Base interactions energy: -460.006 where: short stacking energy: -204.822 Base-Backbone interact. energy: -0.064 local terms energy: -207.808168 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -53.072 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -610.297539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.297539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.481196 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -174.039 Base-Backbone interact. energy: -0.649 local terms energy: -190.286348 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -44.052 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: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -571.187360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.187360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.646752 (E_RNA) where: Base-Base interactions energy: -382.252 where: short stacking energy: -184.944 Base-Backbone interact. energy: -0.164 local terms energy: -189.231116 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -47.840 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: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -560.489831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.489831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.559844 (E_RNA) where: Base-Base interactions energy: -365.452 where: short stacking energy: -174.474 Base-Backbone interact. energy: -0.003 local terms energy: -205.104811 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -55.128 Dist. restrs. and SS energy: 10.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -524.293753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.293753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.555972 (E_RNA) where: Base-Base interactions energy: -355.542 where: short stacking energy: -135.164 Base-Backbone interact. energy: -0.465 local terms energy: -168.548923 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -33.900 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -446.423484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.423484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.601875 (E_RNA) where: Base-Base interactions energy: -294.670 where: short stacking energy: -124.535 Base-Backbone interact. energy: -0.482 local terms energy: -151.449959 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -25.536 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: 375 Temperature: 1.250000 Total energy: -386.564387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.564387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.564387 (E_RNA) where: Base-Base interactions energy: -239.769 where: short stacking energy: -112.965 Base-Backbone interact. energy: 0.413 local terms energy: -147.208439 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -15.063 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: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -438.245424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.245424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.276757 (E_RNA) where: Base-Base interactions energy: -281.005 where: short stacking energy: -134.556 Base-Backbone interact. energy: -0.710 local terms energy: -156.561535 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -407.591416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.591416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.917002 (E_RNA) where: Base-Base interactions energy: -272.864 where: short stacking energy: -116.857 Base-Backbone interact. energy: -1.109 local terms energy: -133.943530 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -686.876687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.876687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.972244 (E_RNA) where: Base-Base interactions energy: -479.130 where: short stacking energy: -203.443 Base-Backbone interact. energy: -0.236 local terms energy: -207.606688 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -52.695 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -657.972022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.972022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.218042 (E_RNA) where: Base-Base interactions energy: -464.675 where: short stacking energy: -198.679 Base-Backbone interact. energy: -1.401 local terms energy: -192.141998 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -561.100003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.100003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.519940 (E_RNA) where: Base-Base interactions energy: -359.841 where: short stacking energy: -175.599 Base-Backbone interact. energy: 0.829 local terms energy: -202.507342 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -594.670759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.670759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.769099 (E_RNA) where: Base-Base interactions energy: -417.826 where: short stacking energy: -179.266 Base-Backbone interact. energy: -1.470 local terms energy: -175.473135 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -45.625 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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -566.813194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.813194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.724821 (E_RNA) where: Base-Base interactions energy: -379.688 where: short stacking energy: -187.572 Base-Backbone interact. energy: -0.363 local terms energy: -197.674396 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -519.866476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.866476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.902475 (E_RNA) where: Base-Base interactions energy: -366.400 where: short stacking energy: -146.385 Base-Backbone interact. energy: -1.722 local terms energy: -151.780416 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -456.583798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.583798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.685999 (E_RNA) where: Base-Base interactions energy: -302.143 where: short stacking energy: -137.697 Base-Backbone interact. energy: 1.822 local terms energy: -156.365580 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -384.375537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.375537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.500721 (E_RNA) where: Base-Base interactions energy: -243.538 where: short stacking energy: -128.401 Base-Backbone interact. energy: 1.011 local terms energy: -141.974602 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -27.015 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: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -402.516412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.516412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.084574 (E_RNA) where: Base-Base interactions energy: -262.559 where: short stacking energy: -94.903 Base-Backbone interact. energy: 0.154 local terms energy: -140.679101 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -392.835172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.835172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.352981 (E_RNA) where: Base-Base interactions energy: -260.301 where: short stacking energy: -115.562 Base-Backbone interact. energy: -0.687 local terms energy: -132.364561 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -679.027616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.027616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.066329 (E_RNA) where: Base-Base interactions energy: -489.651 where: short stacking energy: -209.812 Base-Backbone interact. energy: 0.421 local terms energy: -189.836379 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -679.686309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.686309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.755509 (E_RNA) where: Base-Base interactions energy: -471.225 where: short stacking energy: -201.803 Base-Backbone interact. energy: -0.564 local terms energy: -207.966539 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -55.950 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: 377 Temperature: 1.000000 Total energy: -586.568973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.568973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.782027 (E_RNA) where: Base-Base interactions energy: -384.112 where: short stacking energy: -190.701 Base-Backbone interact. energy: -0.804 local terms energy: -201.865817 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -585.546995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.546995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.577358 (E_RNA) where: Base-Base interactions energy: -408.513 where: short stacking energy: -164.566 Base-Backbone interact. energy: -1.117 local terms energy: -175.946716 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -576.858282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.858282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.459906 (E_RNA) where: Base-Base interactions energy: -404.929 where: short stacking energy: -186.935 Base-Backbone interact. energy: 0.863 local terms energy: -182.394185 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -55.541 Dist. restrs. and SS energy: 9.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -540.178475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.178475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.271177 (E_RNA) where: Base-Base interactions energy: -354.951 where: short stacking energy: -145.575 Base-Backbone interact. energy: -1.881 local terms energy: -183.439835 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -41.486 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: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -435.226652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.226652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.725719 (E_RNA) where: Base-Base interactions energy: -286.343 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.043 local terms energy: -149.339863 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -37.871 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: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -370.227594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.227594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.261904 (E_RNA) where: Base-Base interactions energy: -233.821 where: short stacking energy: -126.749 Base-Backbone interact. energy: -0.206 local terms energy: -136.235244 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -19.812 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: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -359.000966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.000966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.255883 (E_RNA) where: Base-Base interactions energy: -213.376 where: short stacking energy: -89.833 Base-Backbone interact. energy: -1.156 local terms energy: -144.723503 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -403.279734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.279734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.703207 (E_RNA) where: Base-Base interactions energy: -252.378 where: short stacking energy: -136.198 Base-Backbone interact. energy: -0.420 local terms energy: -152.905027 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -679.344477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.344477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.477993 (E_RNA) where: Base-Base interactions energy: -480.605 where: short stacking energy: -197.894 Base-Backbone interact. energy: -1.344 local terms energy: -197.529079 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -53.938 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: 378 Temperature: 0.950000 Total energy: -670.370254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.370254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.484046 (E_RNA) where: Base-Base interactions energy: -465.005 where: short stacking energy: -198.567 Base-Backbone interact. energy: -1.222 local terms energy: -204.257403 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -57.305 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: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -612.758959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.758959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.896138 (E_RNA) where: Base-Base interactions energy: -425.168 where: short stacking energy: -184.004 Base-Backbone interact. energy: -0.974 local terms energy: -186.754219 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -48.581 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: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -570.999936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.999936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.083432 (E_RNA) where: Base-Base interactions energy: -369.453 where: short stacking energy: -184.581 Base-Backbone interact. energy: -0.352 local terms energy: -201.278344 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -57.176 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: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -566.682650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.682650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.421566 (E_RNA) where: Base-Base interactions energy: -381.113 where: short stacking energy: -188.251 Base-Backbone interact. energy: 1.026 local terms energy: -195.335276 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -55.035 Dist. restrs. and SS energy: 8.739 (S_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: -531.285608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.285608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.499522 (E_RNA) where: Base-Base interactions energy: -375.869 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.952 local terms energy: -154.678765 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -423.390773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.390773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.061216 (E_RNA) where: Base-Base interactions energy: -264.243 where: short stacking energy: -129.281 Base-Backbone interact. energy: -0.451 local terms energy: -159.367809 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -369.290462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.290462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.579431 (E_RNA) where: Base-Base interactions energy: -225.407 where: short stacking energy: -111.672 Base-Backbone interact. energy: -0.317 local terms energy: -143.855336 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -351.836704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.836704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.942456 (E_RNA) where: Base-Base interactions energy: -231.989 where: short stacking energy: -98.751 Base-Backbone interact. energy: 1.235 local terms energy: -121.188448 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -345.273075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.273075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.472353 (E_RNA) where: Base-Base interactions energy: -223.306 where: short stacking energy: -97.548 Base-Backbone interact. energy: -1.062 local terms energy: -121.104717 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -676.837074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.837074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.068472 (E_RNA) where: Base-Base interactions energy: -472.867 where: short stacking energy: -189.877 Base-Backbone interact. energy: -1.497 local terms energy: -202.705193 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -658.786103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.786103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.907594 (E_RNA) where: Base-Base interactions energy: -460.150 where: short stacking energy: -200.422 Base-Backbone interact. energy: -0.654 local terms energy: -198.103460 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -55.349 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -612.772255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.772255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.085347 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -191.466 Base-Backbone interact. energy: 1.539 local terms energy: -179.894644 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -47.243 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: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -586.056463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.056463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.368591 (E_RNA) where: Base-Base interactions energy: -399.837 where: short stacking energy: -194.541 Base-Backbone interact. energy: -2.094 local terms energy: -184.437614 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -55.885 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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -556.062472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.062472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.704389 (E_RNA) where: Base-Base interactions energy: -362.065 where: short stacking energy: -180.667 Base-Backbone interact. energy: -0.585 local terms energy: -202.053975 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -525.363291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.363291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.677159 (E_RNA) where: Base-Base interactions energy: -356.345 where: short stacking energy: -145.743 Base-Backbone interact. energy: -1.401 local terms energy: -167.931652 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -440.065790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.065790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.604854 (E_RNA) where: Base-Base interactions energy: -285.171 where: short stacking energy: -142.275 Base-Backbone interact. energy: 3.931 local terms energy: -159.364098 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -33.631 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: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -372.431434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.431434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.613409 (E_RNA) where: Base-Base interactions energy: -217.379 where: short stacking energy: -92.368 Base-Backbone interact. energy: -1.423 local terms energy: -153.811150 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -16.990 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: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -365.631769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.631769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.712112 (E_RNA) where: Base-Base interactions energy: -232.905 where: short stacking energy: -104.808 Base-Backbone interact. energy: -1.016 local terms energy: -131.791075 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -23.311 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: 379 Temperature: 1.350000 Total energy: -385.476960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.476960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.879135 (E_RNA) where: Base-Base interactions energy: -237.472 where: short stacking energy: -113.605 Base-Backbone interact. energy: -0.250 local terms energy: -148.157540 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -681.623525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.623525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.747383 (E_RNA) where: Base-Base interactions energy: -483.864 where: short stacking energy: -199.082 Base-Backbone interact. energy: -0.992 local terms energy: -196.890616 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -656.781003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.781003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.950900 (E_RNA) where: Base-Base interactions energy: -447.016 where: short stacking energy: -196.586 Base-Backbone interact. energy: -0.521 local terms energy: -209.413260 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -613.223029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.223029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.342455 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -181.740 Base-Backbone interact. energy: -0.914 local terms energy: -197.651762 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -598.527547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.527547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.514988 (E_RNA) where: Base-Base interactions energy: -387.062 where: short stacking energy: -192.903 Base-Backbone interact. energy: -0.103 local terms energy: -212.349901 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -56.888 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: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -562.914258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.914258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.977309 (E_RNA) where: Base-Base interactions energy: -389.873 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.561 local terms energy: -172.542658 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -559.672516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.672516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.157757 (E_RNA) where: Base-Base interactions energy: -375.637 where: short stacking energy: -189.329 Base-Backbone interact. energy: -0.598 local terms energy: -193.922191 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: 10.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -386.161591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.161591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.652216 (E_RNA) where: Base-Base interactions energy: -238.740 where: short stacking energy: -101.841 Base-Backbone interact. energy: -1.444 local terms energy: -146.468654 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -24.321 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -416.916406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.916406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.036117 (E_RNA) where: Base-Base interactions energy: -271.940 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.235 local terms energy: -144.860713 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -359.076583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.076583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.396238 (E_RNA) where: Base-Base interactions energy: -227.310 where: short stacking energy: -104.679 Base-Backbone interact. energy: -0.685 local terms energy: -131.401843 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -358.023745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.023745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.285275 (E_RNA) where: Base-Base interactions energy: -196.508 where: short stacking energy: -105.052 Base-Backbone interact. energy: -0.472 local terms energy: -161.304588 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -690.672498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.672498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.675435 (E_RNA) where: Base-Base interactions energy: -487.713 where: short stacking energy: -204.145 Base-Backbone interact. energy: -1.644 local terms energy: -201.318745 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -54.358 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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -639.568030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.568030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.056422 (E_RNA) where: Base-Base interactions energy: -452.583 where: short stacking energy: -204.095 Base-Backbone interact. energy: -0.561 local terms energy: -186.913284 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -51.076 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: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -653.425467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.425467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.645882 (E_RNA) where: Base-Base interactions energy: -447.180 where: short stacking energy: -191.086 Base-Backbone interact. energy: -1.259 local terms energy: -205.207032 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -54.012 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -593.925850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.925850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.306783 (E_RNA) where: Base-Base interactions energy: -389.912 where: short stacking energy: -182.143 Base-Backbone interact. energy: -0.320 local terms energy: -204.074853 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -58.018 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -540.751989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.751989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.813445 (E_RNA) where: Base-Base interactions energy: -360.934 where: short stacking energy: -157.545 Base-Backbone interact. energy: -0.945 local terms energy: -178.934727 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -35.177 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: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -523.845216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.845216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.517456 (E_RNA) where: Base-Base interactions energy: -340.329 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.451 local terms energy: -193.737657 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 10.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -413.928345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.928345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.505660 (E_RNA) where: Base-Base interactions energy: -273.169 where: short stacking energy: -114.591 Base-Backbone interact. energy: -1.526 local terms energy: -139.810655 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -430.735407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.735407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.798639 (E_RNA) where: Base-Base interactions energy: -270.161 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.681 local terms energy: -159.956681 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -30.526 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -406.159212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.159212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.319512 (E_RNA) where: Base-Base interactions energy: -261.216 where: short stacking energy: -129.460 Base-Backbone interact. energy: -0.277 local terms energy: -144.825829 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -327.695965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.695965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.129823 (E_RNA) where: Base-Base interactions energy: -209.268 where: short stacking energy: -108.657 Base-Backbone interact. energy: 0.573 local terms energy: -119.434656 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -640.241722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.241722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.842169 (E_RNA) where: Base-Base interactions energy: -437.277 where: short stacking energy: -188.738 Base-Backbone interact. energy: -0.579 local terms energy: -202.986166 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -51.619 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: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -673.437428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.437428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.871552 (E_RNA) where: Base-Base interactions energy: -471.437 where: short stacking energy: -205.017 Base-Backbone interact. energy: 0.013 local terms energy: -202.447544 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -56.727 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -641.329471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.329471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.565794 (E_RNA) where: Base-Base interactions energy: -450.911 where: short stacking energy: -189.292 Base-Backbone interact. energy: -0.471 local terms energy: -190.184369 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -583.921456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.921456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.275100 (E_RNA) where: Base-Base interactions energy: -387.330 where: short stacking energy: -187.741 Base-Backbone interact. energy: -0.086 local terms energy: -196.858238 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -58.097 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: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -550.003702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.003702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.589743 (E_RNA) where: Base-Base interactions energy: -373.586 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.827 local terms energy: -176.176013 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -534.468541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.468541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.895625 (E_RNA) where: Base-Base interactions energy: -360.521 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.132 local terms energy: -184.241931 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 10.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -410.829598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.829598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.012816 (E_RNA) where: Base-Base interactions energy: -267.945 where: short stacking energy: -121.378 Base-Backbone interact. energy: -0.286 local terms energy: -142.782145 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -397.316683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.316683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.665639 (E_RNA) where: Base-Base interactions energy: -264.565 where: short stacking energy: -100.640 Base-Backbone interact. energy: -0.566 local terms energy: -132.535068 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -19.411 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: 382 Temperature: 1.300000 Total energy: -389.839784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.839784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.947899 (E_RNA) where: Base-Base interactions energy: -258.514 where: short stacking energy: -109.028 Base-Backbone interact. energy: -0.635 local terms energy: -130.799275 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -362.409442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.409442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.567146 (E_RNA) where: Base-Base interactions energy: -222.429 where: short stacking energy: -102.544 Base-Backbone interact. energy: 0.374 local terms energy: -140.512145 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -23.583 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: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -644.918803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.918803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.008303 (E_RNA) where: Base-Base interactions energy: -436.037 where: short stacking energy: -188.062 Base-Backbone interact. energy: -0.627 local terms energy: -208.344149 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -670.765055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.765055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.899861 (E_RNA) where: Base-Base interactions energy: -466.917 where: short stacking energy: -202.793 Base-Backbone interact. energy: -0.457 local terms energy: -203.526578 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -55.894 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: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -639.768581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.768581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.962284 (E_RNA) where: Base-Base interactions energy: -450.298 where: short stacking energy: -185.723 Base-Backbone interact. energy: -1.168 local terms energy: -188.495368 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -551.579384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.579384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.807076 (E_RNA) where: Base-Base interactions energy: -356.345 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.513 local terms energy: -194.949294 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -38.251 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: 383 Temperature: 1.100000 Total energy: -573.396508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.396508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461282 (E_RNA) where: Base-Base interactions energy: -382.463 where: short stacking energy: -176.949 Base-Backbone interact. energy: -0.021 local terms energy: -190.977453 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -50.262 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: 383 Temperature: 1.150000 Total energy: -567.535575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.535575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.458688 (E_RNA) where: Base-Base interactions energy: -374.154 where: short stacking energy: -175.268 Base-Backbone interact. energy: -0.051 local terms energy: -202.253157 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -55.864 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -482.798419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.798419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.955493 (E_RNA) where: Base-Base interactions energy: -316.934 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.665 local terms energy: -165.356125 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -367.997126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.997126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.248466 (E_RNA) where: Base-Base interactions energy: -234.834 where: short stacking energy: -102.766 Base-Backbone interact. energy: -1.404 local terms energy: -132.010314 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -342.431413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.431413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.495522 (E_RNA) where: Base-Base interactions energy: -208.411 where: short stacking energy: -97.582 Base-Backbone interact. energy: -0.719 local terms energy: -133.365647 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -19.787 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: 383 Temperature: 1.350000 Total energy: -343.170224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.170224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.804169 (E_RNA) where: Base-Base interactions energy: -212.112 where: short stacking energy: -114.372 Base-Backbone interact. energy: 0.906 local terms energy: -132.599078 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -692.350202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.350202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.521454 (E_RNA) where: Base-Base interactions energy: -486.063 where: short stacking energy: -205.968 Base-Backbone interact. energy: -0.748 local terms energy: -205.711114 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -646.957409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.957409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.250034 (E_RNA) where: Base-Base interactions energy: -447.972 where: short stacking energy: -202.470 Base-Backbone interact. energy: -0.578 local terms energy: -198.699604 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -643.823863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.823863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.121180 (E_RNA) where: Base-Base interactions energy: -456.150 where: short stacking energy: -194.292 Base-Backbone interact. energy: -2.043 local terms energy: -185.928807 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -551.413025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.413025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.500785 (E_RNA) where: Base-Base interactions energy: -373.670 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.566 local terms energy: -177.264778 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -35.507 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: 384 Temperature: 1.100000 Total energy: -563.350083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.350083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.610005 (E_RNA) where: Base-Base interactions energy: -387.380 where: short stacking energy: -182.049 Base-Backbone interact. energy: -0.569 local terms energy: -175.661177 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -554.481975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.481975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.535772 (E_RNA) where: Base-Base interactions energy: -365.926 where: short stacking energy: -176.985 Base-Backbone interact. energy: -0.260 local terms energy: -197.349745 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -56.355 Dist. restrs. and SS energy: 9.054 (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: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -499.658389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.658389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.853290 (E_RNA) where: Base-Base interactions energy: -325.220 where: short stacking energy: -140.069 Base-Backbone interact. energy: 0.658 local terms energy: -175.291127 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -373.293464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.293464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.084416 (E_RNA) where: Base-Base interactions energy: -236.179 where: short stacking energy: -105.506 Base-Backbone interact. energy: -0.335 local terms energy: -137.569686 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -354.594564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.594564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.822569 (E_RNA) where: Base-Base interactions energy: -204.517 where: short stacking energy: -100.794 Base-Backbone interact. energy: -0.368 local terms energy: -149.938011 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -359.114918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.114918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.414985 (E_RNA) where: Base-Base interactions energy: -209.618 where: short stacking energy: -100.457 Base-Backbone interact. energy: 2.933 local terms energy: -152.729393 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -26.877 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: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -672.082255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.082255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.365446 (E_RNA) where: Base-Base interactions energy: -465.686 where: short stacking energy: -192.278 Base-Backbone interact. energy: -1.312 local terms energy: -205.367005 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -667.871360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.871360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.921713 (E_RNA) where: Base-Base interactions energy: -461.881 where: short stacking energy: -181.346 Base-Backbone interact. energy: -0.800 local terms energy: -205.240728 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -622.583139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.583139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.714390 (E_RNA) where: Base-Base interactions energy: -429.149 where: short stacking energy: -186.057 Base-Backbone interact. energy: -1.790 local terms energy: -191.775114 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -50.484 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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -569.922491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.922491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.009389 (E_RNA) where: Base-Base interactions energy: -378.249 where: short stacking energy: -189.120 Base-Backbone interact. energy: -0.352 local terms energy: -191.408253 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -51.002 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: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -521.003297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.003297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.408458 (E_RNA) where: Base-Base interactions energy: -350.636 where: short stacking energy: -150.180 Base-Backbone interact. energy: -0.590 local terms energy: -170.181939 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -32.491 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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -554.869695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.869695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.878177 (E_RNA) where: Base-Base interactions energy: -365.160 where: short stacking energy: -186.368 Base-Backbone interact. energy: -2.244 local terms energy: -196.473737 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -60.010 Dist. restrs. and SS energy: 9.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -519.511319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.511319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.947968 (E_RNA) where: Base-Base interactions energy: -351.092 where: short stacking energy: -150.524 Base-Backbone interact. energy: -0.453 local terms energy: -168.403670 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -40.014 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: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -377.091810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.091810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.925995 (E_RNA) where: Base-Base interactions energy: -237.838 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.371 local terms energy: -139.716573 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -331.555490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.555490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.720179 (E_RNA) where: Base-Base interactions energy: -201.976 where: short stacking energy: -95.417 Base-Backbone interact. energy: 0.244 local terms energy: -129.987939 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -11.480 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: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -321.859258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.859258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.925723 (E_RNA) where: Base-Base interactions energy: -182.499 where: short stacking energy: -79.221 Base-Backbone interact. energy: -0.561 local terms energy: -138.865535 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -678.805133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.805133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.841840 (E_RNA) where: Base-Base interactions energy: -470.395 where: short stacking energy: -202.803 Base-Backbone interact. energy: -1.041 local terms energy: -207.405676 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -52.536 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: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -664.044002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.044002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.252846 (E_RNA) where: Base-Base interactions energy: -464.555 where: short stacking energy: -205.225 Base-Backbone interact. energy: 0.398 local terms energy: -200.096011 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -54.091 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: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -607.516652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.516652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.129156 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -179.821 Base-Backbone interact. energy: -0.937 local terms energy: -179.154331 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -43.037 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: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -581.894655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.894655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.343503 (E_RNA) where: Base-Base interactions energy: -397.195 where: short stacking energy: -192.893 Base-Backbone interact. energy: 0.062 local terms energy: -185.210661 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -52.760 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: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -570.192429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.192429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.047869 (E_RNA) where: Base-Base interactions energy: -398.976 where: short stacking energy: -183.798 Base-Backbone interact. energy: -0.331 local terms energy: -180.740685 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 9.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -500.499103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.499103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.641407 (E_RNA) where: Base-Base interactions energy: -334.327 where: short stacking energy: -130.991 Base-Backbone interact. energy: -0.484 local terms energy: -165.830252 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -28.777 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: 386 Temperature: 1.200000 Total energy: -485.893096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.893096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.279310 (E_RNA) where: Base-Base interactions energy: -332.389 where: short stacking energy: -148.332 Base-Backbone interact. energy: -0.117 local terms energy: -153.772720 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -34.213 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: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -378.609727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.609727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.644904 (E_RNA) where: Base-Base interactions energy: -225.891 where: short stacking energy: -105.220 Base-Backbone interact. energy: -1.218 local terms energy: -151.535904 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -330.652181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.652181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.864886 (E_RNA) where: Base-Base interactions energy: -194.467 where: short stacking energy: -98.271 Base-Backbone interact. energy: -0.858 local terms energy: -135.539644 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -17.233 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: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -365.818489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.818489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.170765 (E_RNA) where: Base-Base interactions energy: -234.046 where: short stacking energy: -121.830 Base-Backbone interact. energy: 0.273 local terms energy: -132.397828 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -684.787957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.787957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.870732 (E_RNA) where: Base-Base interactions energy: -473.490 where: short stacking energy: -204.036 Base-Backbone interact. energy: -0.600 local terms energy: -210.780635 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -53.776 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: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -666.464767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.464767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.592008 (E_RNA) where: Base-Base interactions energy: -473.552 where: short stacking energy: -204.916 Base-Backbone interact. energy: -1.077 local terms energy: -191.962960 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -57.071 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -629.164591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.164591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.380780 (E_RNA) where: Base-Base interactions energy: -437.161 where: short stacking energy: -182.023 Base-Backbone interact. energy: 0.178 local terms energy: -192.397422 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -568.630997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.630997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.868657 (E_RNA) where: Base-Base interactions energy: -390.597 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.764 local terms energy: -186.507722 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 9.238 (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: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -565.957735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.957735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.032183 (E_RNA) where: Base-Base interactions energy: -368.232 where: short stacking energy: -181.170 Base-Backbone interact. energy: -0.061 local terms energy: -197.739433 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -60.045 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: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -503.172211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.172211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.448194 (E_RNA) where: Base-Base interactions energy: -349.745 where: short stacking energy: -133.854 Base-Backbone interact. energy: -1.250 local terms energy: -152.452775 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -29.204 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: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -473.569110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.569110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.623345 (E_RNA) where: Base-Base interactions energy: -314.488 where: short stacking energy: -128.208 Base-Backbone interact. energy: -0.337 local terms energy: -158.798327 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -341.601754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.601754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.832479 (E_RNA) where: Base-Base interactions energy: -215.110 where: short stacking energy: -102.466 Base-Backbone interact. energy: -0.798 local terms energy: -125.924761 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -337.083195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.083195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.260330 (E_RNA) where: Base-Base interactions energy: -205.538 where: short stacking energy: -100.039 Base-Backbone interact. energy: -0.447 local terms energy: -131.274790 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -13.773 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: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -329.299113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.299113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.394413 (E_RNA) where: Base-Base interactions energy: -214.938 where: short stacking energy: -96.946 Base-Backbone interact. energy: 0.673 local terms energy: -115.129484 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -11.253 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: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -673.572213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.572213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.828947 (E_RNA) where: Base-Base interactions energy: -463.020 where: short stacking energy: -193.975 Base-Backbone interact. energy: -2.581 local terms energy: -208.227765 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -53.132 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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -663.671922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.671922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.733372 (E_RNA) where: Base-Base interactions energy: -465.794 where: short stacking energy: -191.078 Base-Backbone interact. energy: -0.656 local terms energy: -197.282765 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -53.774 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: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -640.770532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.770532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.831454 (E_RNA) where: Base-Base interactions energy: -448.635 where: short stacking energy: -194.055 Base-Backbone interact. energy: -1.288 local terms energy: -190.908680 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -579.176529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.176529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.692818 (E_RNA) where: Base-Base interactions energy: -396.139 where: short stacking energy: -185.187 Base-Backbone interact. energy: -0.647 local terms energy: -191.906619 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: 9.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -554.426137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.426137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.470128 (E_RNA) where: Base-Base interactions energy: -376.750 where: short stacking energy: -172.973 Base-Backbone interact. energy: -1.489 local terms energy: -176.231848 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -46.327 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: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -503.858505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.858505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.912035 (E_RNA) where: Base-Base interactions energy: -351.265 where: short stacking energy: -155.049 Base-Backbone interact. energy: 2.136 local terms energy: -154.783483 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -31.977 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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -454.562500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.562500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.861746 (E_RNA) where: Base-Base interactions energy: -301.666 where: short stacking energy: -142.833 Base-Backbone interact. energy: 0.834 local terms energy: -154.029892 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -30.536 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: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -396.707182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.707182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.867191 (E_RNA) where: Base-Base interactions energy: -236.077 where: short stacking energy: -111.983 Base-Backbone interact. energy: 0.091 local terms energy: -160.881415 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -28.792 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: 388 Temperature: 1.300000 Total energy: -355.159148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.159148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.399804 (E_RNA) where: Base-Base interactions energy: -213.409 where: short stacking energy: -89.575 Base-Backbone interact. energy: -0.611 local terms energy: -141.380028 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -346.744066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.744066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.927530 (E_RNA) where: Base-Base interactions energy: -204.964 where: short stacking energy: -98.983 Base-Backbone interact. energy: -0.383 local terms energy: -141.581168 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -17.910 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: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -688.735724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.735724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.870522 (E_RNA) where: Base-Base interactions energy: -481.484 where: short stacking energy: -211.893 Base-Backbone interact. energy: 0.096 local terms energy: -207.482787 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -55.554 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: 389 Temperature: 0.950000 Total energy: -655.531656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.531656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.008981 (E_RNA) where: Base-Base interactions energy: -463.639 where: short stacking energy: -194.625 Base-Backbone interact. energy: -1.351 local terms energy: -191.018924 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -627.012637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.012637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.172408 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -185.055 Base-Backbone interact. energy: -0.602 local terms energy: -198.276907 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -599.982269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.982269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.769882 (E_RNA) where: Base-Base interactions energy: -413.031 where: short stacking energy: -191.705 Base-Backbone interact. energy: -0.048 local terms energy: -196.690982 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: 9.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -568.258981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.258981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.923642 (E_RNA) where: Base-Base interactions energy: -373.625 where: short stacking energy: -178.663 Base-Backbone interact. energy: -0.132 local terms energy: -195.167348 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -56.220 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -500.321365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.321365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.134950 (E_RNA) where: Base-Base interactions energy: -343.045 where: short stacking energy: -141.083 Base-Backbone interact. energy: -1.411 local terms energy: -156.679556 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -472.196719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.237689 (E_RNA) where: Base-Base interactions energy: -302.709 where: short stacking energy: -133.979 Base-Backbone interact. energy: 2.036 local terms energy: -171.564766 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -367.876725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.876725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.892339 (E_RNA) where: Base-Base interactions energy: -247.781 where: short stacking energy: -134.242 Base-Backbone interact. energy: 0.034 local terms energy: -120.145864 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -22.186 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: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -355.818293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.818293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.899720 (E_RNA) where: Base-Base interactions energy: -216.394 where: short stacking energy: -102.858 Base-Backbone interact. energy: 0.455 local terms energy: -139.961018 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -21.641 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: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -349.179540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.179540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.761185 (E_RNA) where: Base-Base interactions energy: -215.214 where: short stacking energy: -105.735 Base-Backbone interact. energy: 0.729 local terms energy: -135.275626 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -680.576164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.576164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.945957 (E_RNA) where: Base-Base interactions energy: -475.436 where: short stacking energy: -198.472 Base-Backbone interact. energy: 0.103 local terms energy: -205.612930 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -672.304942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.304942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.319335 (E_RNA) where: Base-Base interactions energy: -470.948 where: short stacking energy: -202.907 Base-Backbone interact. energy: -0.946 local terms energy: -200.425726 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -55.326 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: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -622.467012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.467012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.624592 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -187.372 Base-Backbone interact. energy: -0.846 local terms energy: -188.155485 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -542.385364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.385364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.478790 (E_RNA) where: Base-Base interactions energy: -368.280 where: short stacking energy: -184.935 Base-Backbone interact. energy: -0.132 local terms energy: -184.066260 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 10.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -546.285058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.285058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.613707 (E_RNA) where: Base-Base interactions energy: -369.230 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.017 local terms energy: -178.366444 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -534.613036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.613036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.306426 (E_RNA) where: Base-Base interactions energy: -348.972 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.977 local terms energy: -185.357275 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -44.306 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: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -466.383183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.383183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.616048 (E_RNA) where: Base-Base interactions energy: -302.308 where: short stacking energy: -120.438 Base-Backbone interact. energy: -0.846 local terms energy: -163.461427 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -368.914562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.914562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.088666 (E_RNA) where: Base-Base interactions energy: -245.235 where: short stacking energy: -117.769 Base-Backbone interact. energy: -0.612 local terms energy: -123.241128 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -397.569613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.569613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.687414 (E_RNA) where: Base-Base interactions energy: -242.135 where: short stacking energy: -110.399 Base-Backbone interact. energy: 4.421 local terms energy: -159.973909 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -25.604 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: 390 Temperature: 1.350000 Total energy: -359.760521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.760521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.786214 (E_RNA) where: Base-Base interactions energy: -208.132 where: short stacking energy: -90.223 Base-Backbone interact. energy: -1.506 local terms energy: -150.147764 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -670.406731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.406731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.445074 (E_RNA) where: Base-Base interactions energy: -465.070 where: short stacking energy: -183.501 Base-Backbone interact. energy: -0.738 local terms energy: -204.637089 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -50.451 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: 391 Temperature: 0.950000 Total energy: -636.457615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.457615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.140732 (E_RNA) where: Base-Base interactions energy: -432.890 where: short stacking energy: -192.834 Base-Backbone interact. energy: -0.111 local terms energy: -204.139933 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -54.258 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -647.474052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.474052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.540383 (E_RNA) where: Base-Base interactions energy: -435.391 where: short stacking energy: -188.498 Base-Backbone interact. energy: 0.509 local terms energy: -212.658688 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -54.798 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: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -589.069929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.069929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660084 (E_RNA) where: Base-Base interactions energy: -410.683 where: short stacking energy: -202.018 Base-Backbone interact. energy: -0.137 local terms energy: -187.840496 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 9.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -545.221261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.221261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.874680 (E_RNA) where: Base-Base interactions energy: -382.106 where: short stacking energy: -170.190 Base-Backbone interact. energy: -1.915 local terms energy: -161.853404 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -42.562 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: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -532.961772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.961772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.127089 (E_RNA) where: Base-Base interactions energy: -339.479 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.316 local terms energy: -193.331713 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -463.673885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.673885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.847975 (E_RNA) where: Base-Base interactions energy: -311.574 where: short stacking energy: -126.001 Base-Backbone interact. energy: 1.649 local terms energy: -153.923046 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -29.178 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: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -372.318015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.318015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.516350 (E_RNA) where: Base-Base interactions energy: -223.213 where: short stacking energy: -119.016 Base-Backbone interact. energy: 0.213 local terms energy: -149.516357 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -14.889 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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -362.931764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.931764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.144843 (E_RNA) where: Base-Base interactions energy: -216.900 where: short stacking energy: -114.753 Base-Backbone interact. energy: -0.171 local terms energy: -146.072938 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -16.709 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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -328.227698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.227698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.346555 (E_RNA) where: Base-Base interactions energy: -201.561 where: short stacking energy: -103.136 Base-Backbone interact. energy: -0.166 local terms energy: -126.619426 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -11.492 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: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -668.766789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.766789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.793343 (E_RNA) where: Base-Base interactions energy: -464.606 where: short stacking energy: -202.843 Base-Backbone interact. energy: 1.555 local terms energy: -205.742840 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -642.180223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.180223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.305842 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -188.387 Base-Backbone interact. energy: -0.358 local terms energy: -206.241339 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -50.453 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: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -639.585511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.585511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.056433 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -191.308 Base-Backbone interact. energy: 1.675 local terms energy: -204.143774 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -583.322999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.322999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.864945 (E_RNA) where: Base-Base interactions energy: -397.594 where: short stacking energy: -187.530 Base-Backbone interact. energy: -0.245 local terms energy: -195.025320 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: 9.542 (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: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -570.884836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.884836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.335498 (E_RNA) where: Base-Base interactions energy: -383.882 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.445 local terms energy: -187.008622 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -43.886 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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -553.529079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.529079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.810458 (E_RNA) where: Base-Base interactions energy: -379.577 where: short stacking energy: -153.930 Base-Backbone interact. energy: -1.904 local terms energy: -172.328841 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -458.028497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.028497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.145541 (E_RNA) where: Base-Base interactions energy: -303.498 where: short stacking energy: -137.130 Base-Backbone interact. energy: 1.063 local terms energy: -155.711135 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -32.942 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: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -355.479269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.479269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.611057 (E_RNA) where: Base-Base interactions energy: -207.507 where: short stacking energy: -101.156 Base-Backbone interact. energy: 0.416 local terms energy: -148.519714 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -19.334 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: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -364.140273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.140273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.185281 (E_RNA) where: Base-Base interactions energy: -226.449 where: short stacking energy: -107.028 Base-Backbone interact. energy: 0.299 local terms energy: -138.035387 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -320.088831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.088831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.300184 (E_RNA) where: Base-Base interactions energy: -198.240 where: short stacking energy: -90.056 Base-Backbone interact. energy: -1.019 local terms energy: -121.041166 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -15.799 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: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -680.741730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.741730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.830533 (E_RNA) where: Base-Base interactions energy: -469.451 where: short stacking energy: -201.756 Base-Backbone interact. energy: -0.748 local terms energy: -210.631276 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -56.351 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -640.480486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.480486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.930595 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -191.041 Base-Backbone interact. energy: -0.776 local terms energy: -211.323173 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -56.326 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: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -644.598154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.598154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.733606 (E_RNA) where: Base-Base interactions energy: -452.564 where: short stacking energy: -192.558 Base-Backbone interact. energy: -0.107 local terms energy: -192.062471 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -53.425 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: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -570.232837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.232837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.778715 (E_RNA) where: Base-Base interactions energy: -379.575 where: short stacking energy: -172.497 Base-Backbone interact. energy: -1.527 local terms energy: -190.676827 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -559.889074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.889074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.670820 (E_RNA) where: Base-Base interactions energy: -368.448 where: short stacking energy: -186.566 Base-Backbone interact. energy: -0.336 local terms energy: -200.886326 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: 9.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -505.565986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.565986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.794101 (E_RNA) where: Base-Base interactions energy: -368.442 where: short stacking energy: -137.430 Base-Backbone interact. energy: -0.660 local terms energy: -136.691372 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -23.159 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: 393 Temperature: 1.200000 Total energy: -500.229987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.229987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.471003 (E_RNA) where: Base-Base interactions energy: -321.143 where: short stacking energy: -148.762 Base-Backbone interact. energy: 1.554 local terms energy: -180.882246 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -367.550720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.550720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.598571 (E_RNA) where: Base-Base interactions energy: -222.151 where: short stacking energy: -106.147 Base-Backbone interact. energy: -1.157 local terms energy: -144.291044 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -337.440168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.440168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.550311 (E_RNA) where: Base-Base interactions energy: -215.614 where: short stacking energy: -108.255 Base-Backbone interact. energy: -0.711 local terms energy: -121.224883 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -370.697383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.697383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.981874 (E_RNA) where: Base-Base interactions energy: -215.778 where: short stacking energy: -114.325 Base-Backbone interact. energy: 2.230 local terms energy: -157.434514 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -22.993 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: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -658.393086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.393086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.604976 (E_RNA) where: Base-Base interactions energy: -457.553 where: short stacking energy: -211.681 Base-Backbone interact. energy: -0.761 local terms energy: -200.291032 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -55.231 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -676.132141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.132141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.256806 (E_RNA) where: Base-Base interactions energy: -458.022 where: short stacking energy: -188.608 Base-Backbone interact. energy: -0.783 local terms energy: -217.451119 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -55.985 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -655.932195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.932195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.309031 (E_RNA) where: Base-Base interactions energy: -465.290 where: short stacking energy: -207.132 Base-Backbone interact. energy: -0.730 local terms energy: -190.288987 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -554.738832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.738832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.948346 (E_RNA) where: Base-Base interactions energy: -367.160 where: short stacking energy: -175.905 Base-Backbone interact. energy: -0.804 local terms energy: -186.984336 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -578.442415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.442415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.649990 (E_RNA) where: Base-Base interactions energy: -389.151 where: short stacking energy: -201.079 Base-Backbone interact. energy: -0.586 local terms energy: -199.913205 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -58.777 Dist. restrs. and SS energy: 11.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -505.025711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.025711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.212534 (E_RNA) where: Base-Base interactions energy: -325.988 where: short stacking energy: -138.672 Base-Backbone interact. energy: -0.833 local terms energy: -178.391132 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -33.474 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: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -463.956681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.956681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.199007 (E_RNA) where: Base-Base interactions energy: -295.927 where: short stacking energy: -125.662 Base-Backbone interact. energy: -0.545 local terms energy: -167.726144 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -401.516580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.516580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.800670 (E_RNA) where: Base-Base interactions energy: -254.952 where: short stacking energy: -133.586 Base-Backbone interact. energy: 1.699 local terms energy: -148.547272 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -360.893121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.893121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.989064 (E_RNA) where: Base-Base interactions energy: -238.501 where: short stacking energy: -114.129 Base-Backbone interact. energy: -0.151 local terms energy: -122.336460 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -321.641556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.641556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.755245 (E_RNA) where: Base-Base interactions energy: -186.445 where: short stacking energy: -84.723 Base-Backbone interact. energy: -0.399 local terms energy: -134.910781 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -14.939 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: 395 Temperature: 0.900000 Total energy: -653.032589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.032589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.258773 (E_RNA) where: Base-Base interactions energy: -455.182 where: short stacking energy: -203.321 Base-Backbone interact. energy: -0.824 local terms energy: -197.252397 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -676.272088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.272088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.276410 (E_RNA) where: Base-Base interactions energy: -479.093 where: short stacking energy: -199.646 Base-Backbone interact. energy: -1.307 local terms energy: -195.876151 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -655.516444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.516444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.700462 (E_RNA) where: Base-Base interactions energy: -445.584 where: short stacking energy: -187.967 Base-Backbone interact. energy: -1.246 local terms energy: -208.869988 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -52.328 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: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -581.673026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.673026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.168329 (E_RNA) where: Base-Base interactions energy: -399.519 where: short stacking energy: -202.067 Base-Backbone interact. energy: -0.276 local terms energy: -192.373514 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -570.875399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.875399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.105002 (E_RNA) where: Base-Base interactions energy: -379.234 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.915 local terms energy: -190.955962 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -40.833 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: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -506.319465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.319465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.384594 (E_RNA) where: Base-Base interactions energy: -345.038 where: short stacking energy: -141.339 Base-Backbone interact. energy: 0.828 local terms energy: -162.175163 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -31.122 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: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -462.216810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.216810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.637354 (E_RNA) where: Base-Base interactions energy: -301.913 where: short stacking energy: -129.396 Base-Backbone interact. energy: -0.442 local terms energy: -160.282773 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -366.426366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.426366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.557168 (E_RNA) where: Base-Base interactions energy: -220.633 where: short stacking energy: -113.489 Base-Backbone interact. energy: -0.283 local terms energy: -145.641309 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -21.069 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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -352.034012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.034012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.205683 (E_RNA) where: Base-Base interactions energy: -221.538 where: short stacking energy: -101.230 Base-Backbone interact. energy: -0.856 local terms energy: -129.811746 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -12.006 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: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -328.588562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.588562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.874573 (E_RNA) where: Base-Base interactions energy: -202.422 where: short stacking energy: -87.418 Base-Backbone interact. energy: -0.503 local terms energy: -125.949552 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -651.518939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.518939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.956748 (E_RNA) where: Base-Base interactions energy: -451.478 where: short stacking energy: -193.077 Base-Backbone interact. energy: -0.567 local terms energy: -199.911933 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -659.159470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.159470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.171330 (E_RNA) where: Base-Base interactions energy: -463.788 where: short stacking energy: -202.814 Base-Backbone interact. energy: -0.230 local terms energy: -195.153209 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -51.446 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: 396 Temperature: 1.000000 Total energy: -645.297509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.297509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.663515 (E_RNA) where: Base-Base interactions energy: -446.939 where: short stacking energy: -192.775 Base-Backbone interact. energy: -0.761 local terms energy: -197.963361 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -566.151537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.151537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.664949 (E_RNA) where: Base-Base interactions energy: -372.374 where: short stacking energy: -189.139 Base-Backbone interact. energy: -0.033 local terms energy: -203.258243 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -61.674 Dist. restrs. and SS energy: 9.513 (S_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: 396 Temperature: 1.100000 Total energy: -555.342983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.342983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.792652 (E_RNA) where: Base-Base interactions energy: -363.572 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.609 local terms energy: -191.611623 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -503.344452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.344452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.450716 (E_RNA) where: Base-Base interactions energy: -338.652 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.697 local terms energy: -164.101747 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -37.331 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: 396 Temperature: 1.200000 Total energy: -479.317970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.317970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.183412 (E_RNA) where: Base-Base interactions energy: -322.832 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.179 local terms energy: -157.172331 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -363.896441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.896441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.312969 (E_RNA) where: Base-Base interactions energy: -224.920 where: short stacking energy: -110.037 Base-Backbone interact. energy: -0.489 local terms energy: -138.904524 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -20.024 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: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -404.732104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.732104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.438076 (E_RNA) where: Base-Base interactions energy: -254.574 where: short stacking energy: -112.764 Base-Backbone interact. energy: -0.030 local terms energy: -150.833913 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -363.059010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.059010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.391876 (E_RNA) where: Base-Base interactions energy: -226.051 where: short stacking energy: -102.177 Base-Backbone interact. energy: -0.822 local terms energy: -136.519724 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -17.373 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: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -639.079980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.079980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.522788 (E_RNA) where: Base-Base interactions energy: -441.794 where: short stacking energy: -189.594 Base-Backbone interact. energy: -0.699 local terms energy: -197.030198 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -666.905191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.905191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.181449 (E_RNA) where: Base-Base interactions energy: -466.497 where: short stacking energy: -199.929 Base-Backbone interact. energy: -0.438 local terms energy: -200.246401 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -51.193 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: 397 Temperature: 1.000000 Total energy: -640.100379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.100379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.654053 (E_RNA) where: Base-Base interactions energy: -440.762 where: short stacking energy: -191.892 Base-Backbone interact. energy: -1.849 local terms energy: -198.043001 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -576.621046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.621046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.362503 (E_RNA) where: Base-Base interactions energy: -394.674 where: short stacking energy: -179.465 Base-Backbone interact. energy: 1.542 local terms energy: -184.231190 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -560.355512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.355512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.906601 (E_RNA) where: Base-Base interactions energy: -370.348 where: short stacking energy: -189.547 Base-Backbone interact. energy: -0.016 local terms energy: -199.542637 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -63.653 Dist. restrs. and SS energy: 9.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -500.485697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.485697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.531782 (E_RNA) where: Base-Base interactions energy: -342.556 where: short stacking energy: -137.148 Base-Backbone interact. energy: -0.328 local terms energy: -157.647334 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -466.232575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.232575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.808667 (E_RNA) where: Base-Base interactions energy: -315.489 where: short stacking energy: -130.424 Base-Backbone interact. energy: 1.003 local terms energy: -152.322714 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -425.745969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.745969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.834214 (E_RNA) where: Base-Base interactions energy: -282.726 where: short stacking energy: -125.142 Base-Backbone interact. energy: -0.609 local terms energy: -142.499661 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -27.154 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -400.942864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.942864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.061350 (E_RNA) where: Base-Base interactions energy: -257.465 where: short stacking energy: -121.225 Base-Backbone interact. energy: -0.465 local terms energy: -143.131265 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -343.991908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.991908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.152380 (E_RNA) where: Base-Base interactions energy: -210.328 where: short stacking energy: -90.472 Base-Backbone interact. energy: 3.225 local terms energy: -137.049113 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -18.190 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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -666.046170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.046170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.071274 (E_RNA) where: Base-Base interactions energy: -463.834 where: short stacking energy: -193.913 Base-Backbone interact. energy: -0.828 local terms energy: -201.409757 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -634.532789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.532789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.874588 (E_RNA) where: Base-Base interactions energy: -436.166 where: short stacking energy: -190.169 Base-Backbone interact. energy: -0.294 local terms energy: -198.414430 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -50.770 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: 398 Temperature: 1.000000 Total energy: -644.242072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.242072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.373043 (E_RNA) where: Base-Base interactions energy: -450.615 where: short stacking energy: -203.443 Base-Backbone interact. energy: -0.261 local terms energy: -193.496542 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -53.322 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: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -563.728747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.728747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.823284 (E_RNA) where: Base-Base interactions energy: -372.221 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.634 local terms energy: -190.968358 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -47.599 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -527.724955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.724955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.190885 (E_RNA) where: Base-Base interactions energy: -373.615 where: short stacking energy: -150.031 Base-Backbone interact. energy: 3.947 local terms energy: -158.523290 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -32.731 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: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -545.646583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.646583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.500331 (E_RNA) where: Base-Base interactions energy: -367.467 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.120 local terms energy: -187.912965 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 9.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -441.040446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.040446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.108994 (E_RNA) where: Base-Base interactions energy: -302.983 where: short stacking energy: -117.897 Base-Backbone interact. energy: -2.951 local terms energy: -135.175500 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -17.992 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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -442.710953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.710953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.861360 (E_RNA) where: Base-Base interactions energy: -311.059 where: short stacking energy: -134.413 Base-Backbone interact. energy: -0.725 local terms energy: -131.077398 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -456.920570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.920570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.009620 (E_RNA) where: Base-Base interactions energy: -312.198 where: short stacking energy: -134.241 Base-Backbone interact. energy: -0.707 local terms energy: -144.104115 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -29.989 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: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -343.753314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.753314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.863619 (E_RNA) where: Base-Base interactions energy: -213.220 where: short stacking energy: -117.138 Base-Backbone interact. energy: 1.954 local terms energy: -132.597206 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -24.792 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: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -681.985163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.985163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.264760 (E_RNA) where: Base-Base interactions energy: -465.326 where: short stacking energy: -200.244 Base-Backbone interact. energy: 0.508 local terms energy: -217.447235 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -58.020 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -653.965861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.965861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.096061 (E_RNA) where: Base-Base interactions energy: -454.373 where: short stacking energy: -188.889 Base-Backbone interact. energy: 0.023 local terms energy: -199.746196 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -55.196 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -623.766383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.766383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.029517 (E_RNA) where: Base-Base interactions energy: -429.640 where: short stacking energy: -189.962 Base-Backbone interact. energy: -0.135 local terms energy: -194.254454 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -47.356 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -589.158863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.158863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.226490 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -170.073 Base-Backbone interact. energy: 1.566 local terms energy: -178.874110 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -41.988 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: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -556.843570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.843570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224456 (E_RNA) where: Base-Base interactions energy: -367.550 where: short stacking energy: -183.689 Base-Backbone interact. energy: -0.408 local terms energy: -189.266865 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -49.501 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: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -541.104911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.104911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.134058 (E_RNA) where: Base-Base interactions energy: -364.312 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.205 local terms energy: -185.617473 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -58.483 Dist. restrs. and SS energy: 9.029 (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: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -444.235410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.235410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.609266 (E_RNA) where: Base-Base interactions energy: -288.375 where: short stacking energy: -122.991 Base-Backbone interact. energy: 0.065 local terms energy: -156.299769 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -450.640498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.640498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.768434 (E_RNA) where: Base-Base interactions energy: -301.807 where: short stacking energy: -142.829 Base-Backbone interact. energy: -0.008 local terms energy: -148.953483 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -24.964 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: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -427.353530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.353530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.654961 (E_RNA) where: Base-Base interactions energy: -274.191 where: short stacking energy: -112.921 Base-Backbone interact. energy: -0.444 local terms energy: -153.020012 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -328.200280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.200280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.369703 (E_RNA) where: Base-Base interactions energy: -187.537 where: short stacking energy: -94.620 Base-Backbone interact. energy: -0.718 local terms energy: -140.115076 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -665.309389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.309389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.420268 (E_RNA) where: Base-Base interactions energy: -453.689 where: short stacking energy: -200.204 Base-Backbone interact. energy: -0.633 local terms energy: -211.098324 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -55.414 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -658.311820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.311820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.875522 (E_RNA) where: Base-Base interactions energy: -450.070 where: short stacking energy: -193.926 Base-Backbone interact. energy: -1.698 local terms energy: -207.108014 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -624.963124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.963124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.157829 (E_RNA) where: Base-Base interactions energy: -431.144 where: short stacking energy: -188.172 Base-Backbone interact. energy: -0.548 local terms energy: -193.465713 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -53.050 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -563.468425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.468425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.738654 (E_RNA) where: Base-Base interactions energy: -402.201 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.770 local terms energy: -160.767575 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -571.119066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.119066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.630162 (E_RNA) where: Base-Base interactions energy: -382.262 where: short stacking energy: -178.833 Base-Backbone interact. energy: -0.411 local terms energy: -197.957270 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: 9.511 (S_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: 400 Temperature: 1.150000 Total energy: -533.193572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.193572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.410002 (E_RNA) where: Base-Base interactions energy: -340.878 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.925 local terms energy: -191.607588 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -477.978507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.978507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.467265 (E_RNA) where: Base-Base interactions energy: -321.244 where: short stacking energy: -141.048 Base-Backbone interact. energy: 4.876 local terms energy: -162.098749 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -447.133175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.133175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.582390 (E_RNA) where: Base-Base interactions energy: -289.467 where: short stacking energy: -111.902 Base-Backbone interact. energy: -0.590 local terms energy: -157.525195 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -425.509653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.509653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.742139 (E_RNA) where: Base-Base interactions energy: -279.503 where: short stacking energy: -114.971 Base-Backbone interact. energy: -0.267 local terms energy: -145.972105 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -339.143667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.143667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.383476 (E_RNA) where: Base-Base interactions energy: -208.900 where: short stacking energy: -87.564 Base-Backbone interact. energy: 0.696 local terms energy: -131.179240 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -14.177 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -670.811160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.811160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.015547 (E_RNA) where: Base-Base interactions energy: -462.995 where: short stacking energy: -197.273 Base-Backbone interact. energy: -0.488 local terms energy: -207.532960 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -52.667 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: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -668.998466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.998466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.211765 (E_RNA) where: Base-Base interactions energy: -467.413 where: short stacking energy: -199.437 Base-Backbone interact. energy: -1.782 local terms energy: -200.016791 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -632.486122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.486122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.823243 (E_RNA) where: Base-Base interactions energy: -436.389 where: short stacking energy: -190.986 Base-Backbone interact. energy: -0.604 local terms energy: -195.830434 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -49.146 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: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -587.433307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.433307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644155 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -199.241 Base-Backbone interact. energy: -0.377 local terms energy: -196.522028 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -57.104 Dist. restrs. and SS energy: 10.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -549.806003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.806003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.073665 (E_RNA) where: Base-Base interactions energy: -381.834 where: short stacking energy: -161.036 Base-Backbone interact. energy: -1.250 local terms energy: -166.990079 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -34.036 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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -488.228506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.228506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.466693 (E_RNA) where: Base-Base interactions energy: -314.825 where: short stacking energy: -137.323 Base-Backbone interact. energy: 2.046 local terms energy: -175.687726 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -38.396 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: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -516.992314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.992314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.250172 (E_RNA) where: Base-Base interactions energy: -342.831 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.627 local terms energy: -173.792314 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -480.462104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.462104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.507354 (E_RNA) where: Base-Base interactions energy: -335.308 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.516 local terms energy: -144.683792 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -418.061276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.061276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.331257 (E_RNA) where: Base-Base interactions energy: -270.401 where: short stacking energy: -121.683 Base-Backbone interact. energy: -0.354 local terms energy: -147.576316 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -337.964214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.964214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.028262 (E_RNA) where: Base-Base interactions energy: -208.058 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.785 local terms energy: -129.185109 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -17.071 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: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -671.007603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.007603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.511481 (E_RNA) where: Base-Base interactions energy: -461.191 where: short stacking energy: -194.176 Base-Backbone interact. energy: -0.932 local terms energy: -209.388240 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -657.465495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.465495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.965216 (E_RNA) where: Base-Base interactions energy: -470.725 where: short stacking energy: -192.659 Base-Backbone interact. energy: -1.652 local terms energy: -185.587800 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -50.133 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: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -626.076088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.076088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.132526 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -194.627 Base-Backbone interact. energy: 0.264 local terms energy: -191.518957 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -51.211 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: 402 Temperature: 1.050000 Total energy: -593.608701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.608701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.473305 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -195.578 Base-Backbone interact. energy: -0.560 local terms energy: -208.050127 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -63.028 Dist. restrs. and SS energy: 9.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -556.830059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.830059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.315322 (E_RNA) where: Base-Base interactions energy: -389.390 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.430 local terms energy: -167.495629 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -37.348 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: 402 Temperature: 1.150000 Total energy: -500.536432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.536432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.464175 (E_RNA) where: Base-Base interactions energy: -335.612 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.253 local terms energy: -165.598769 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -520.796639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.796639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.930962 (E_RNA) where: Base-Base interactions energy: -343.339 where: short stacking energy: -152.064 Base-Backbone interact. energy: 0.027 local terms energy: -177.619144 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -46.574 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: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -453.746757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.746757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.409526 (E_RNA) where: Base-Base interactions energy: -318.070 where: short stacking energy: -131.543 Base-Backbone interact. energy: -0.883 local terms energy: -135.455577 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -26.070 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: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -437.333422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.333422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.686848 (E_RNA) where: Base-Base interactions energy: -294.297 where: short stacking energy: -119.310 Base-Backbone interact. energy: -1.414 local terms energy: -141.975119 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -328.678177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.678177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.922680 (E_RNA) where: Base-Base interactions energy: -194.510 where: short stacking energy: -92.700 Base-Backbone interact. energy: 0.754 local terms energy: -135.166425 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -18.200 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: 403 Temperature: 0.900000 Total energy: -672.689880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.689880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.755264 (E_RNA) where: Base-Base interactions energy: -463.010 where: short stacking energy: -195.436 Base-Backbone interact. energy: 0.156 local terms energy: -209.901518 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -668.574435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.574435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.579374 (E_RNA) where: Base-Base interactions energy: -477.922 where: short stacking energy: -202.046 Base-Backbone interact. energy: -2.144 local terms energy: -188.513114 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -52.891 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: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -628.680342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.680342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.938524 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -188.251 Base-Backbone interact. energy: 0.425 local terms energy: -193.746369 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -585.216824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.216824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.992333 (E_RNA) where: Base-Base interactions energy: -395.536 where: short stacking energy: -208.476 Base-Backbone interact. energy: 1.101 local terms energy: -200.556624 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -62.623 Dist. restrs. and SS energy: 9.776 (S_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: 403 Temperature: 1.100000 Total energy: -546.783688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.783688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.919850 (E_RNA) where: Base-Base interactions energy: -376.145 where: short stacking energy: -156.196 Base-Backbone interact. energy: 2.034 local terms energy: -172.808738 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -506.469907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.469907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.553213 (E_RNA) where: Base-Base interactions energy: -332.718 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.573 local terms energy: -173.261781 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -500.818828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.818828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.092824 (E_RNA) where: Base-Base interactions energy: -338.465 where: short stacking energy: -151.533 Base-Backbone interact. energy: -0.069 local terms energy: -162.558964 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -432.974577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.974577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.115750 (E_RNA) where: Base-Base interactions energy: -287.262 where: short stacking energy: -112.753 Base-Backbone interact. energy: -0.251 local terms energy: -145.602163 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -24.185 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: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -406.593150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.593150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.811857 (E_RNA) where: Base-Base interactions energy: -253.326 where: short stacking energy: -102.971 Base-Backbone interact. energy: -1.383 local terms energy: -152.102764 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -28.861 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: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -337.232039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.232039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.288781 (E_RNA) where: Base-Base interactions energy: -209.155 where: short stacking energy: -97.283 Base-Backbone interact. energy: 1.304 local terms energy: -129.438045 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -675.867549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.867549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.078091 (E_RNA) where: Base-Base interactions energy: -477.901 where: short stacking energy: -210.138 Base-Backbone interact. energy: -0.672 local terms energy: -197.504945 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.398 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: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -664.791733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.791733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.982630 (E_RNA) where: Base-Base interactions energy: -469.123 where: short stacking energy: -198.526 Base-Backbone interact. energy: 0.659 local terms energy: -196.518364 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -603.652638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.652638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.757788 (E_RNA) where: Base-Base interactions energy: -415.630 where: short stacking energy: -182.969 Base-Backbone interact. energy: -1.209 local terms energy: -186.919360 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -44.942 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: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -590.422328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.422328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.482164 (E_RNA) where: Base-Base interactions energy: -404.563 where: short stacking energy: -196.706 Base-Backbone interact. energy: -0.071 local terms energy: -195.848469 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -56.481 Dist. restrs. and SS energy: 10.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -520.713264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.713264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.734321 (E_RNA) where: Base-Base interactions energy: -366.320 where: short stacking energy: -147.696 Base-Backbone interact. energy: -1.643 local terms energy: -152.771058 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -504.322534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.322534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.691499 (E_RNA) where: Base-Base interactions energy: -333.346 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.864 local terms energy: -170.481504 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -471.445735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.445735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.946460 (E_RNA) where: Base-Base interactions energy: -305.136 where: short stacking energy: -150.052 Base-Backbone interact. energy: -0.434 local terms energy: -166.376543 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -457.341824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.341824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.767799 (E_RNA) where: Base-Base interactions energy: -297.705 where: short stacking energy: -143.200 Base-Backbone interact. energy: -2.206 local terms energy: -157.857178 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -363.400898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.400898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.544422 (E_RNA) where: Base-Base interactions energy: -212.729 where: short stacking energy: -104.139 Base-Backbone interact. energy: -0.768 local terms energy: -150.047505 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -32.902 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: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -336.834295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.834295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.381810 (E_RNA) where: Base-Base interactions energy: -198.890 where: short stacking energy: -86.457 Base-Backbone interact. energy: -1.291 local terms energy: -137.200887 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -11.547 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -655.847194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.847194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.873943 (E_RNA) where: Base-Base interactions energy: -462.925 where: short stacking energy: -184.539 Base-Backbone interact. energy: -0.174 local terms energy: -192.774930 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -40.992 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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -653.406629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.406629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.565787 (E_RNA) where: Base-Base interactions energy: -458.796 where: short stacking energy: -195.941 Base-Backbone interact. energy: -0.877 local terms energy: -193.892322 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -640.449174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.449174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.747112 (E_RNA) where: Base-Base interactions energy: -440.366 where: short stacking energy: -190.679 Base-Backbone interact. energy: -0.922 local terms energy: -199.458737 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -55.936 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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -525.278966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.278966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.295374 (E_RNA) where: Base-Base interactions energy: -354.419 where: short stacking energy: -158.202 Base-Backbone interact. energy: -1.600 local terms energy: -169.276836 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -37.600 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: 405 Temperature: 1.100000 Total energy: -589.905416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.905416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.436039 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -190.533 Base-Backbone interact. energy: -0.421 local terms energy: -196.810199 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -60.755 Dist. restrs. and SS energy: 10.531 (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: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -493.074727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.074727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.210963 (E_RNA) where: Base-Base interactions energy: -331.531 where: short stacking energy: -147.560 Base-Backbone interact. energy: -0.533 local terms energy: -161.146983 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -29.096 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: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -428.276479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.276479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.408511 (E_RNA) where: Base-Base interactions energy: -275.459 where: short stacking energy: -135.388 Base-Backbone interact. energy: -0.136 local terms energy: -152.813453 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -33.271 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: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -390.340549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.340549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.457037 (E_RNA) where: Base-Base interactions energy: -250.716 where: short stacking energy: -103.772 Base-Backbone interact. energy: 0.478 local terms energy: -140.219201 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -346.887518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.887518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.073824 (E_RNA) where: Base-Base interactions energy: -217.993 where: short stacking energy: -92.552 Base-Backbone interact. energy: -0.634 local terms energy: -128.447603 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -334.322878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.322878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.414944 (E_RNA) where: Base-Base interactions energy: -191.019 where: short stacking energy: -68.953 Base-Backbone interact. energy: -0.640 local terms energy: -142.755807 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -10.166 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: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -672.993749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.993749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.413547 (E_RNA) where: Base-Base interactions energy: -470.342 where: short stacking energy: -203.717 Base-Backbone interact. energy: -0.598 local terms energy: -202.473694 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -54.499 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: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -667.293161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.293161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.325935 (E_RNA) where: Base-Base interactions energy: -476.131 where: short stacking energy: -186.938 Base-Backbone interact. energy: -1.094 local terms energy: -190.100406 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -46.458 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -624.595564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.595564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.779368 (E_RNA) where: Base-Base interactions energy: -435.411 where: short stacking energy: -196.470 Base-Backbone interact. energy: 0.949 local terms energy: -190.317319 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -529.203835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.203835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.226256 (E_RNA) where: Base-Base interactions energy: -347.142 where: short stacking energy: -154.280 Base-Backbone interact. energy: -1.232 local terms energy: -180.852001 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -573.375035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.375035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.019814 (E_RNA) where: Base-Base interactions energy: -395.253 where: short stacking energy: -192.943 Base-Backbone interact. energy: -0.194 local terms energy: -188.572112 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: 10.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -486.957810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.957810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.202987 (E_RNA) where: Base-Base interactions energy: -314.888 where: short stacking energy: -132.755 Base-Backbone interact. energy: -1.389 local terms energy: -170.926200 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -462.409421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.409421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.685997 (E_RNA) where: Base-Base interactions energy: -306.480 where: short stacking energy: -138.262 Base-Backbone interact. energy: -0.425 local terms energy: -155.781222 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -29.986 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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -374.515645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.515645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.851980 (E_RNA) where: Base-Base interactions energy: -239.531 where: short stacking energy: -123.369 Base-Backbone interact. energy: -0.231 local terms energy: -135.089601 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -323.522726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.522726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.618851 (E_RNA) where: Base-Base interactions energy: -193.078 where: short stacking energy: -82.170 Base-Backbone interact. energy: 0.793 local terms energy: -131.334448 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -353.654266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.654266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.935953 (E_RNA) where: Base-Base interactions energy: -226.630 where: short stacking energy: -101.307 Base-Backbone interact. energy: 0.391 local terms energy: -127.696598 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -18.759 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: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -674.285088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.285088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.395375 (E_RNA) where: Base-Base interactions energy: -467.593 where: short stacking energy: -195.522 Base-Backbone interact. energy: -1.505 local terms energy: -205.297072 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -669.638652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.638652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.995519 (E_RNA) where: Base-Base interactions energy: -468.038 where: short stacking energy: -178.889 Base-Backbone interact. energy: -0.370 local terms energy: -201.587268 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -632.408269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.408269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.584874 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -195.496 Base-Backbone interact. energy: -0.458 local terms energy: -195.949245 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -568.409148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.409148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.818485 (E_RNA) where: Base-Base interactions energy: -394.860 where: short stacking energy: -187.998 Base-Backbone interact. energy: -0.087 local terms energy: -183.871420 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -53.789 Dist. restrs. and SS energy: 10.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -520.655572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.655572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.795941 (E_RNA) where: Base-Base interactions energy: -351.460 where: short stacking energy: -134.925 Base-Backbone interact. energy: -0.996 local terms energy: -168.340496 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -26.507 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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -500.481130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.481130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.647516 (E_RNA) where: Base-Base interactions energy: -324.320 where: short stacking energy: -150.507 Base-Backbone interact. energy: -1.331 local terms energy: -174.995821 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -490.549336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.549336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.599015 (E_RNA) where: Base-Base interactions energy: -331.791 where: short stacking energy: -138.160 Base-Backbone interact. energy: -0.642 local terms energy: -158.165548 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -38.917 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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -426.277860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.277860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.048303 (E_RNA) where: Base-Base interactions energy: -281.525 where: short stacking energy: -117.632 Base-Backbone interact. energy: -0.338 local terms energy: -145.185331 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -24.487 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: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -360.897625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.897625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.345332 (E_RNA) where: Base-Base interactions energy: -208.025 where: short stacking energy: -106.845 Base-Backbone interact. energy: -0.327 local terms energy: -152.992883 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -29.997 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: 407 Temperature: 1.350000 Total energy: -349.665957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.665957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.789854 (E_RNA) where: Base-Base interactions energy: -207.867 where: short stacking energy: -110.187 Base-Backbone interact. energy: 4.236 local terms energy: -146.158733 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -682.831488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.831488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.902687 (E_RNA) where: Base-Base interactions energy: -470.029 where: short stacking energy: -199.349 Base-Backbone interact. energy: 0.294 local terms energy: -213.167636 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -56.425 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -685.392361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.392361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.694978 (E_RNA) where: Base-Base interactions energy: -493.520 where: short stacking energy: -197.214 Base-Backbone interact. energy: -1.027 local terms energy: -191.148010 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -49.663 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: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -633.912218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.912218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.011928 (E_RNA) where: Base-Base interactions energy: -428.872 where: short stacking energy: -187.520 Base-Backbone interact. energy: -0.836 local terms energy: -204.304196 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -50.052 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: 408 Temperature: 1.050000 Total energy: -563.877667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.877667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125367 (E_RNA) where: Base-Base interactions energy: -366.250 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.093 local terms energy: -205.782951 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 8.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -539.722630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.722630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.847163 (E_RNA) where: Base-Base interactions energy: -365.037 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.635 local terms energy: -174.175802 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -520.878911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.878911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.195452 (E_RNA) where: Base-Base interactions energy: -341.094 where: short stacking energy: -155.644 Base-Backbone interact. energy: -1.100 local terms energy: -179.001139 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -41.510 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: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -499.441136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.441136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.539881 (E_RNA) where: Base-Base interactions energy: -338.425 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.434 local terms energy: -160.681272 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -43.698 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: 408 Temperature: 1.250000 Total energy: -416.189156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.189156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.462113 (E_RNA) where: Base-Base interactions energy: -255.224 where: short stacking energy: -114.114 Base-Backbone interact. energy: 1.328 local terms energy: -162.566265 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -32.196 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: 408 Temperature: 1.300000 Total energy: -380.338181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.338181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.629563 (E_RNA) where: Base-Base interactions energy: -244.957 where: short stacking energy: -103.974 Base-Backbone interact. energy: 0.225 local terms energy: -135.897350 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -18.173 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: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -339.270231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.270231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.367012 (E_RNA) where: Base-Base interactions energy: -208.468 where: short stacking energy: -91.363 Base-Backbone interact. energy: -0.236 local terms energy: -130.663051 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -675.283371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.283371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.468771 (E_RNA) where: Base-Base interactions energy: -463.241 where: short stacking energy: -200.404 Base-Backbone interact. energy: 1.297 local terms energy: -213.524868 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -54.939 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -666.732630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.732630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.941826 (E_RNA) where: Base-Base interactions energy: -472.963 where: short stacking energy: -181.893 Base-Backbone interact. energy: -1.325 local terms energy: -192.653801 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -47.032 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: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -631.459571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.459571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.210723 (E_RNA) where: Base-Base interactions energy: -432.631 where: short stacking energy: -182.664 Base-Backbone interact. energy: -0.407 local terms energy: -199.173139 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -45.805 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: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -574.879608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.879608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.107288 (E_RNA) where: Base-Base interactions energy: -400.484 where: short stacking energy: -162.252 Base-Backbone interact. energy: 2.452 local terms energy: -177.075499 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -36.221 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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -586.434404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.434404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.147753 (E_RNA) where: Base-Base interactions energy: -397.689 where: short stacking energy: -195.505 Base-Backbone interact. energy: -0.373 local terms energy: -199.085797 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -66.461 Dist. restrs. and SS energy: 10.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -513.628964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.628964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.728340 (E_RNA) where: Base-Base interactions energy: -357.780 where: short stacking energy: -144.424 Base-Backbone interact. energy: 0.600 local terms energy: -156.548619 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -36.189 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: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -463.310822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.310822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.452140 (E_RNA) where: Base-Base interactions energy: -318.951 where: short stacking energy: -145.211 Base-Backbone interact. energy: -0.694 local terms energy: -143.806959 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -383.806709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.806709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.534032 (E_RNA) where: Base-Base interactions energy: -243.127 where: short stacking energy: -105.129 Base-Backbone interact. energy: -0.847 local terms energy: -140.560437 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -21.536 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: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -409.581086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.581086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.888142 (E_RNA) where: Base-Base interactions energy: -274.618 where: short stacking energy: -118.596 Base-Backbone interact. energy: 0.345 local terms energy: -135.614733 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -10.884 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -344.644357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.644357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.183230 (E_RNA) where: Base-Base interactions energy: -210.622 where: short stacking energy: -106.054 Base-Backbone interact. energy: 0.035 local terms energy: -134.597080 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -696.752423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.752423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.129939 (E_RNA) where: Base-Base interactions energy: -485.591 where: short stacking energy: -204.489 Base-Backbone interact. energy: 0.800 local terms energy: -212.338924 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -55.836 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -680.705823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.705823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.883612 (E_RNA) where: Base-Base interactions energy: -472.325 where: short stacking energy: -202.800 Base-Backbone interact. energy: -0.489 local terms energy: -208.069381 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -56.219 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: 410 Temperature: 1.000000 Total energy: -623.475052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.475052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.504425 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -195.396 Base-Backbone interact. energy: -0.429 local terms energy: -193.227038 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -564.372553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.372553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.755176 (E_RNA) where: Base-Base interactions energy: -386.842 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.377 local terms energy: -177.536956 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -35.118 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: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -591.937819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.558532 (E_RNA) where: Base-Base interactions energy: -400.991 where: short stacking energy: -198.460 Base-Backbone interact. energy: -0.216 local terms energy: -201.352032 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -63.464 Dist. restrs. and SS energy: 10.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -503.739339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.739339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.271006 (E_RNA) where: Base-Base interactions energy: -313.421 where: short stacking energy: -154.367 Base-Backbone interact. energy: 0.103 local terms energy: -190.952555 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -476.726042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.726042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.945772 (E_RNA) where: Base-Base interactions energy: -313.368 where: short stacking energy: -127.748 Base-Backbone interact. energy: -0.787 local terms energy: -162.790709 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -382.546773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.546773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.607757 (E_RNA) where: Base-Base interactions energy: -231.054 where: short stacking energy: -104.771 Base-Backbone interact. energy: -0.390 local terms energy: -151.163477 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -383.768319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.768319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.298762 (E_RNA) where: Base-Base interactions energy: -256.984 where: short stacking energy: -103.229 Base-Backbone interact. energy: -0.827 local terms energy: -126.488036 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -344.317032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.317032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.591419 (E_RNA) where: Base-Base interactions energy: -192.484 where: short stacking energy: -86.725 Base-Backbone interact. energy: -1.021 local terms energy: -151.085920 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -688.420609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.420609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.491841 (E_RNA) where: Base-Base interactions energy: -489.045 where: short stacking energy: -204.053 Base-Backbone interact. energy: 0.771 local terms energy: -200.217494 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -53.090 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: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -682.155131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.155131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.309720 (E_RNA) where: Base-Base interactions energy: -484.218 where: short stacking energy: -209.437 Base-Backbone interact. energy: -1.424 local terms energy: -196.667145 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -52.329 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: 411 Temperature: 1.000000 Total energy: -617.486231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.486231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.061843 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -195.562 Base-Backbone interact. energy: 5.501 local terms energy: -184.666497 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -604.015542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.015542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.511004 (E_RNA) where: Base-Base interactions energy: -409.533 where: short stacking energy: -181.685 Base-Backbone interact. energy: -0.196 local terms energy: -203.781981 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -58.697 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -552.079974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.079974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.432437 (E_RNA) where: Base-Base interactions energy: -381.413 where: short stacking energy: -150.524 Base-Backbone interact. energy: -1.013 local terms energy: -170.006355 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -500.051202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.051202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.055323 (E_RNA) where: Base-Base interactions energy: -331.569 where: short stacking energy: -151.170 Base-Backbone interact. energy: 1.484 local terms energy: -169.969366 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -457.606944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.606944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.872099 (E_RNA) where: Base-Base interactions energy: -302.513 where: short stacking energy: -123.645 Base-Backbone interact. energy: -1.349 local terms energy: -154.010397 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -398.289875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.289875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.399176 (E_RNA) where: Base-Base interactions energy: -256.445 where: short stacking energy: -115.760 Base-Backbone interact. energy: -2.067 local terms energy: -139.887167 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -422.237454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.237454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.432091 (E_RNA) where: Base-Base interactions energy: -280.599 where: short stacking energy: -115.324 Base-Backbone interact. energy: 1.048 local terms energy: -142.881088 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -343.902296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.902296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.149782 (E_RNA) where: Base-Base interactions energy: -219.418 where: short stacking energy: -105.051 Base-Backbone interact. energy: 1.171 local terms energy: -125.901950 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -683.128551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.128551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.535872 (E_RNA) where: Base-Base interactions energy: -474.433 where: short stacking energy: -199.138 Base-Backbone interact. energy: -0.644 local terms energy: -208.459263 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -668.976494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.976494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.138712 (E_RNA) where: Base-Base interactions energy: -472.892 where: short stacking energy: -208.775 Base-Backbone interact. energy: -0.069 local terms energy: -196.177623 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -56.790 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: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -618.854207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.854207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.596609 (E_RNA) where: Base-Base interactions energy: -414.151 where: short stacking energy: -198.922 Base-Backbone interact. energy: -0.266 local terms energy: -214.180177 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -619.434997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.434997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.504590 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -196.084 Base-Backbone interact. energy: 6.439 local terms energy: -189.019796 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -52.715 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: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -546.852310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.852310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.102780 (E_RNA) where: Base-Base interactions energy: -371.737 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.103 local terms energy: -175.262666 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -46.604 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: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -519.072986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.072986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.353492 (E_RNA) where: Base-Base interactions energy: -366.926 where: short stacking energy: -149.372 Base-Backbone interact. energy: 1.932 local terms energy: -154.359851 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -456.480380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.480380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.697026 (E_RNA) where: Base-Base interactions energy: -313.077 where: short stacking energy: -122.705 Base-Backbone interact. energy: 1.342 local terms energy: -144.962187 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -425.454458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.454458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.694898 (E_RNA) where: Base-Base interactions energy: -282.016 where: short stacking energy: -109.515 Base-Backbone interact. energy: -1.763 local terms energy: -141.915216 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -17.876 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: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -388.100320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.100320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.155601 (E_RNA) where: Base-Base interactions energy: -251.644 where: short stacking energy: -115.175 Base-Backbone interact. energy: -0.187 local terms energy: -136.324126 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -18.826 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: 412 Temperature: 1.350000 Total energy: -345.948236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.948236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.395357 (E_RNA) where: Base-Base interactions energy: -216.519 where: short stacking energy: -107.757 Base-Backbone interact. energy: -1.761 local terms energy: -128.115520 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -675.775002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.775002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.867127 (E_RNA) where: Base-Base interactions energy: -484.094 where: short stacking energy: -192.399 Base-Backbone interact. energy: -0.553 local terms energy: -191.219401 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -48.390 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: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -627.885999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.885999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.052826 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -202.769 Base-Backbone interact. energy: -0.337 local terms energy: -218.686785 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -648.976032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.976032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.024758 (E_RNA) where: Base-Base interactions energy: -456.641 where: short stacking energy: -182.259 Base-Backbone interact. energy: 0.283 local terms energy: -192.666821 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -51.356 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -608.480596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.480596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.256007 (E_RNA) where: Base-Base interactions energy: -432.636 where: short stacking energy: -183.038 Base-Backbone interact. energy: -1.763 local terms energy: -174.856694 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -53.328 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -552.633289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.633289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.382423 (E_RNA) where: Base-Base interactions energy: -356.746 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.574 local terms energy: -196.061982 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -53.194 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -508.457738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.457738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.727970 (E_RNA) where: Base-Base interactions energy: -362.493 where: short stacking energy: -140.704 Base-Backbone interact. energy: -0.291 local terms energy: -145.944385 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -423.445260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.445260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.768100 (E_RNA) where: Base-Base interactions energy: -264.778 where: short stacking energy: -119.609 Base-Backbone interact. energy: -0.386 local terms energy: -158.604210 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -23.258 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: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -410.389563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.389563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.524576 (E_RNA) where: Base-Base interactions energy: -253.314 where: short stacking energy: -107.592 Base-Backbone interact. energy: 0.533 local terms energy: -157.743473 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -19.384 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: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -345.792631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.792631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.324884 (E_RNA) where: Base-Base interactions energy: -206.823 where: short stacking energy: -90.285 Base-Backbone interact. energy: -0.306 local terms energy: -139.196230 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -9.606 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: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -366.946495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.946495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.910520 (E_RNA) where: Base-Base interactions energy: -227.597 where: short stacking energy: -103.807 Base-Backbone interact. energy: -0.730 local terms energy: -139.583172 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -693.361142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.361142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.646823 (E_RNA) where: Base-Base interactions energy: -494.782 where: short stacking energy: -206.195 Base-Backbone interact. energy: -1.492 local terms energy: -197.373332 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -52.240 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: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -633.413034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.413034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.163058 (E_RNA) where: Base-Base interactions energy: -440.310 where: short stacking energy: -211.883 Base-Backbone interact. energy: -0.174 local terms energy: -202.679024 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: 9.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -620.979469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.979469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.518291 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -187.066 Base-Backbone interact. energy: -0.592 local terms energy: -195.689906 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -624.638581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.638581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.950342 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -184.947 Base-Backbone interact. energy: -0.863 local terms energy: -190.989204 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -51.203 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: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -560.099655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.099655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.346584 (E_RNA) where: Base-Base interactions energy: -364.442 where: short stacking energy: -180.947 Base-Backbone interact. energy: -0.680 local terms energy: -195.224851 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -470.437900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.437900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.696383 (E_RNA) where: Base-Base interactions energy: -310.185 where: short stacking energy: -129.023 Base-Backbone interact. energy: -0.958 local terms energy: -159.553040 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -439.935624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.935624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.944742 (E_RNA) where: Base-Base interactions energy: -289.941 where: short stacking energy: -131.195 Base-Backbone interact. energy: 1.889 local terms energy: -151.892048 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -424.806540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.806540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.289335 (E_RNA) where: Base-Base interactions energy: -271.356 where: short stacking energy: -132.975 Base-Backbone interact. energy: -0.428 local terms energy: -153.505146 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -378.732648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.732648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.867613 (E_RNA) where: Base-Base interactions energy: -239.866 where: short stacking energy: -111.379 Base-Backbone interact. energy: -0.529 local terms energy: -138.472248 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -20.345 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -339.407284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.407284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.673465 (E_RNA) where: Base-Base interactions energy: -197.921 where: short stacking energy: -98.923 Base-Backbone interact. energy: -0.709 local terms energy: -141.043903 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -691.463684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.463684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.221143 (E_RNA) where: Base-Base interactions energy: -490.623 where: short stacking energy: -199.820 Base-Backbone interact. energy: 3.438 local terms energy: -205.036733 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -54.548 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -634.785477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.785477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.378187 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -213.534 Base-Backbone interact. energy: -0.025 local terms energy: -218.680504 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -68.449 Dist. restrs. and SS energy: 10.593 (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: 415 Temperature: 1.000000 Total energy: -612.796181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.796181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.826117 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -189.314 Base-Backbone interact. energy: 0.657 local terms energy: -180.597918 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -49.582 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: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -640.333115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.333115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.333115 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -188.466 Base-Backbone interact. energy: -1.239 local terms energy: -198.927967 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -50.277 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: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -583.270535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.270535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.722806 (E_RNA) where: Base-Base interactions energy: -389.622 where: short stacking energy: -188.366 Base-Backbone interact. energy: -0.073 local terms energy: -194.027106 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -451.316417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.316417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.348820 (E_RNA) where: Base-Base interactions energy: -293.619 where: short stacking energy: -115.484 Base-Backbone interact. energy: 0.310 local terms energy: -158.039240 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -26.061 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: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -395.112249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.112249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.276919 (E_RNA) where: Base-Base interactions energy: -240.570 where: short stacking energy: -100.906 Base-Backbone interact. energy: -0.482 local terms energy: -154.224455 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -401.640933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.640933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.763449 (E_RNA) where: Base-Base interactions energy: -277.408 where: short stacking energy: -124.893 Base-Backbone interact. energy: -1.161 local terms energy: -123.194484 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -16.041 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -348.777668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.777668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.121828 (E_RNA) where: Base-Base interactions energy: -216.261 where: short stacking energy: -97.613 Base-Backbone interact. energy: -0.562 local terms energy: -132.298592 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -12.019 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -333.670539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.670539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.369832 (E_RNA) where: Base-Base interactions energy: -204.866 where: short stacking energy: -103.498 Base-Backbone interact. energy: -0.006 local terms energy: -129.497839 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -684.448585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.448585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.748619 (E_RNA) where: Base-Base interactions energy: -474.582 where: short stacking energy: -205.804 Base-Backbone interact. energy: -0.829 local terms energy: -209.336839 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -50.396 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: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -640.822814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.822814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.691465 (E_RNA) where: Base-Base interactions energy: -441.967 where: short stacking energy: -220.040 Base-Backbone interact. energy: 0.094 local terms energy: -208.818533 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -71.535 Dist. restrs. and SS energy: 9.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -649.913903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.913903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.256586 (E_RNA) where: Base-Base interactions energy: -449.094 where: short stacking energy: -194.697 Base-Backbone interact. energy: -1.516 local terms energy: -199.646296 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -606.501068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.501068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.998895 (E_RNA) where: Base-Base interactions energy: -421.904 where: short stacking energy: -182.511 Base-Backbone interact. energy: -1.160 local terms energy: -183.935414 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -50.031 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: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -567.114977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.114977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.378077 (E_RNA) where: Base-Base interactions energy: -376.099 where: short stacking energy: -176.647 Base-Backbone interact. energy: 2.285 local terms energy: -193.563840 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -60.300 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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -462.221382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.221382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.531057 (E_RNA) where: Base-Base interactions energy: -316.038 where: short stacking energy: -142.067 Base-Backbone interact. energy: -0.678 local terms energy: -145.815078 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -32.261 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -411.680852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.680852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.948891 (E_RNA) where: Base-Base interactions energy: -272.022 where: short stacking energy: -126.196 Base-Backbone interact. energy: -0.372 local terms energy: -139.554845 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -28.956 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: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -393.092572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.092572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.243041 (E_RNA) where: Base-Base interactions energy: -245.398 where: short stacking energy: -108.206 Base-Backbone interact. energy: -0.723 local terms energy: -147.122431 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -17.681 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: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -355.356796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.356796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.490851 (E_RNA) where: Base-Base interactions energy: -205.438 where: short stacking energy: -103.935 Base-Backbone interact. energy: -0.692 local terms energy: -149.361157 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -338.242989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.242989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.347455 (E_RNA) where: Base-Base interactions energy: -196.883 where: short stacking energy: -88.884 Base-Backbone interact. energy: -0.287 local terms energy: -141.177451 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -690.280825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.280825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.362194 (E_RNA) where: Base-Base interactions energy: -497.439 where: short stacking energy: -212.468 Base-Backbone interact. energy: -0.361 local terms energy: -192.561927 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -52.847 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: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -663.026461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.026461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.457549 (E_RNA) where: Base-Base interactions energy: -453.806 where: short stacking energy: -207.048 Base-Backbone interact. energy: 0.268 local terms energy: -209.918851 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -58.191 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: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -625.291144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.291144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.003942 (E_RNA) where: Base-Base interactions energy: -414.510 where: short stacking energy: -215.672 Base-Backbone interact. energy: 0.169 local terms energy: -221.662379 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -68.857 Dist. restrs. and SS energy: 10.713 (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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -596.683021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.683021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179032 (E_RNA) where: Base-Base interactions energy: -411.805 where: short stacking energy: -174.743 Base-Backbone interact. energy: -0.845 local terms energy: -184.529139 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -542.197679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.197679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.298767 (E_RNA) where: Base-Base interactions energy: -341.520 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.339 local terms energy: -200.440651 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -57.870 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: 417 Temperature: 1.150000 Total energy: -462.974988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.974988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.296990 (E_RNA) where: Base-Base interactions energy: -311.240 where: short stacking energy: -136.008 Base-Backbone interact. energy: -0.092 local terms energy: -151.964249 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -28.986 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: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -415.562063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.562063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.725852 (E_RNA) where: Base-Base interactions energy: -270.524 where: short stacking energy: -128.933 Base-Backbone interact. energy: -0.754 local terms energy: -144.448425 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -361.237116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.237116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.074270 (E_RNA) where: Base-Base interactions energy: -227.165 where: short stacking energy: -108.333 Base-Backbone interact. energy: -0.263 local terms energy: -134.646300 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -377.559873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.559873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.349394 (E_RNA) where: Base-Base interactions energy: -242.127 where: short stacking energy: -124.849 Base-Backbone interact. energy: -0.436 local terms energy: -135.786449 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -357.657554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.657554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.159124 (E_RNA) where: Base-Base interactions energy: -221.532 where: short stacking energy: -110.834 Base-Backbone interact. energy: -0.490 local terms energy: -136.137450 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -18.525 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -687.892812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.892812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.202598 (E_RNA) where: Base-Base interactions energy: -487.448 where: short stacking energy: -198.871 Base-Backbone interact. energy: 2.901 local terms energy: -203.655168 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -675.114767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.114767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.285464 (E_RNA) where: Base-Base interactions energy: -464.466 where: short stacking energy: -207.811 Base-Backbone interact. energy: -1.305 local terms energy: -209.514994 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -57.242 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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -625.661305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.661305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.419442 (E_RNA) where: Base-Base interactions energy: -420.077 where: short stacking energy: -209.649 Base-Backbone interact. energy: -0.346 local terms energy: -214.996644 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -64.924 Dist. restrs. and SS energy: 9.758 (S_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: 418 Temperature: 1.050000 Total energy: -604.714790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.714790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.951337 (E_RNA) where: Base-Base interactions energy: -420.075 where: short stacking energy: -181.029 Base-Backbone interact. energy: 4.207 local terms energy: -189.083230 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -579.338435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.338435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.587144 (E_RNA) where: Base-Base interactions energy: -386.411 where: short stacking energy: -184.690 Base-Backbone interact. energy: -0.101 local terms energy: -193.074679 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -56.966 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: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -444.221710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.221710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.402747 (E_RNA) where: Base-Base interactions energy: -280.308 where: short stacking energy: -130.077 Base-Backbone interact. energy: 0.449 local terms energy: -164.543559 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -23.068 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: 418 Temperature: 1.200000 Total energy: -427.910566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.910566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.041700 (E_RNA) where: Base-Base interactions energy: -293.076 where: short stacking energy: -122.487 Base-Backbone interact. energy: 1.859 local terms energy: -136.824652 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -21.441 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: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -347.520334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.520334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.643087 (E_RNA) where: Base-Base interactions energy: -217.757 where: short stacking energy: -101.667 Base-Backbone interact. energy: -0.271 local terms energy: -129.615082 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -413.303280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.303280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.427072 (E_RNA) where: Base-Base interactions energy: -270.991 where: short stacking energy: -116.416 Base-Backbone interact. energy: -0.626 local terms energy: -141.810275 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -345.215089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.215089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.721289 (E_RNA) where: Base-Base interactions energy: -213.745 where: short stacking energy: -117.212 Base-Backbone interact. energy: 0.524 local terms energy: -132.500510 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -665.883440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.883440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.050771 (E_RNA) where: Base-Base interactions energy: -460.833 where: short stacking energy: -186.340 Base-Backbone interact. energy: 1.835 local terms energy: -207.053034 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -51.525 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: 419 Temperature: 0.950000 Total energy: -662.277330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.277330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.394874 (E_RNA) where: Base-Base interactions energy: -456.871 where: short stacking energy: -187.465 Base-Backbone interact. energy: -2.396 local terms energy: -203.127760 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -55.961 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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -617.255051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.255051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.874981 (E_RNA) where: Base-Base interactions energy: -409.010 where: short stacking energy: -207.545 Base-Backbone interact. energy: -0.104 local terms energy: -217.760520 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -64.067 Dist. restrs. and SS energy: 9.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -604.341923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.341923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.687512 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -180.245 Base-Backbone interact. energy: 0.470 local terms energy: -189.474252 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -567.584383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.584383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.744913 (E_RNA) where: Base-Base interactions energy: -367.783 where: short stacking energy: -181.078 Base-Backbone interact. energy: -0.300 local terms energy: -199.661979 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -50.415 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: 419 Temperature: 1.150000 Total energy: -468.155900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.155900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.186749 (E_RNA) where: Base-Base interactions energy: -282.090 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.161 local terms energy: -185.935413 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -40.449 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: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -465.023692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.023692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.402820 (E_RNA) where: Base-Base interactions energy: -319.568 where: short stacking energy: -139.494 Base-Backbone interact. energy: 0.718 local terms energy: -146.553158 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -440.350275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.350275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.510724 (E_RNA) where: Base-Base interactions energy: -281.703 where: short stacking energy: -131.102 Base-Backbone interact. energy: -0.860 local terms energy: -157.947252 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -366.862817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.862817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.927469 (E_RNA) where: Base-Base interactions energy: -232.406 where: short stacking energy: -103.427 Base-Backbone interact. energy: -0.763 local terms energy: -133.759041 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -326.550180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.550180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.804510 (E_RNA) where: Base-Base interactions energy: -194.658 where: short stacking energy: -79.102 Base-Backbone interact. energy: -0.882 local terms energy: -131.264492 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -8.744 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: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -672.679314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.679314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.834792 (E_RNA) where: Base-Base interactions energy: -482.577 where: short stacking energy: -191.772 Base-Backbone interact. energy: -0.714 local terms energy: -189.544263 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -49.952 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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -655.384245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.384245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.716113 (E_RNA) where: Base-Base interactions energy: -469.109 where: short stacking energy: -201.127 Base-Backbone interact. energy: 0.026 local terms energy: -186.632846 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -52.294 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: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -629.019453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.019453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.057968 (E_RNA) where: Base-Base interactions energy: -428.539 where: short stacking energy: -209.070 Base-Backbone interact. energy: -0.178 local terms energy: -209.341668 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -64.094 Dist. restrs. and SS energy: 9.039 (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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -614.053334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.053334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.096168 (E_RNA) where: Base-Base interactions energy: -434.628 where: short stacking energy: -179.974 Base-Backbone interact. energy: -1.000 local terms energy: -178.467557 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -50.054 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: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -549.604776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.604776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.185476 (E_RNA) where: Base-Base interactions energy: -366.961 where: short stacking energy: -175.320 Base-Backbone interact. energy: -0.166 local terms energy: -183.058377 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -55.977 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -496.315986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.315986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.400115 (E_RNA) where: Base-Base interactions energy: -328.777 where: short stacking energy: -142.730 Base-Backbone interact. energy: 0.094 local terms energy: -167.717060 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -453.201767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.201767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.839004 (E_RNA) where: Base-Base interactions energy: -296.985 where: short stacking energy: -132.281 Base-Backbone interact. energy: -0.811 local terms energy: -156.042570 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -426.801699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.801699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.002317 (E_RNA) where: Base-Base interactions energy: -282.373 where: short stacking energy: -123.813 Base-Backbone interact. energy: -0.999 local terms energy: -143.629942 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -30.192 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: 420 Temperature: 1.300000 Total energy: -387.744985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.744985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.815693 (E_RNA) where: Base-Base interactions energy: -245.999 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.234 local terms energy: -141.583300 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -343.090458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.090458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.438093 (E_RNA) where: Base-Base interactions energy: -207.626 where: short stacking energy: -110.812 Base-Backbone interact. energy: -0.474 local terms energy: -135.338108 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -662.621858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.621858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.153991 (E_RNA) where: Base-Base interactions energy: -460.281 where: short stacking energy: -183.807 Base-Backbone interact. energy: 1.316 local terms energy: -204.188974 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -53.632 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: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -646.227028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.227028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.081245 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -220.086 Base-Backbone interact. energy: -0.393 local terms energy: -226.893201 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -66.189 Dist. restrs. and SS energy: 9.854 (S_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: -664.685269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.685269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.759253 (E_RNA) where: Base-Base interactions energy: -460.356 where: short stacking energy: -200.489 Base-Backbone interact. energy: 0.778 local terms energy: -205.180600 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -55.225 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: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -592.539693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.539693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.810078 (E_RNA) where: Base-Base interactions energy: -409.729 where: short stacking energy: -182.104 Base-Backbone interact. energy: -1.280 local terms energy: -181.801228 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -561.532765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.532765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.692392 (E_RNA) where: Base-Base interactions energy: -379.130 where: short stacking energy: -180.671 Base-Backbone interact. energy: -0.597 local terms energy: -181.966073 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -54.822 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: 421 Temperature: 1.150000 Total energy: -495.244998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.244998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.361675 (E_RNA) where: Base-Base interactions energy: -318.455 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.820 local terms energy: -176.086641 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -473.531315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.531315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.633758 (E_RNA) where: Base-Base interactions energy: -319.259 where: short stacking energy: -136.698 Base-Backbone interact. energy: -0.674 local terms energy: -153.701239 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -438.346400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.346400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.558286 (E_RNA) where: Base-Base interactions energy: -280.895 where: short stacking energy: -134.387 Base-Backbone interact. energy: -0.293 local terms energy: -157.369790 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -32.378 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: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -375.071957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.071957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.240406 (E_RNA) where: Base-Base interactions energy: -222.099 where: short stacking energy: -101.267 Base-Backbone interact. energy: -0.214 local terms energy: -152.927293 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -335.347739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.347739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.438526 (E_RNA) where: Base-Base interactions energy: -208.262 where: short stacking energy: -93.881 Base-Backbone interact. energy: -0.662 local terms energy: -126.514829 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -684.059402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.059402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.477936 (E_RNA) where: Base-Base interactions energy: -480.795 where: short stacking energy: -198.805 Base-Backbone interact. energy: 0.342 local terms energy: -204.024905 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -47.907 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: 422 Temperature: 0.950000 Total energy: -629.717219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.717219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.063996 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -212.966 Base-Backbone interact. energy: -0.088 local terms energy: -216.980275 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -67.736 Dist. restrs. and SS energy: 10.347 (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: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -640.883164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.883164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.253571 (E_RNA) where: Base-Base interactions energy: -431.760 where: short stacking energy: -187.083 Base-Backbone interact. energy: -0.806 local terms energy: -208.687226 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -53.883 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -603.102304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.102304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.589779 (E_RNA) where: Base-Base interactions energy: -422.694 where: short stacking energy: -183.072 Base-Backbone interact. energy: -0.779 local terms energy: -180.117087 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -551.675093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.675093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.840826 (E_RNA) where: Base-Base interactions energy: -374.681 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.647 local terms energy: -176.512470 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -45.844 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: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -511.166557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.166557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.186774 (E_RNA) where: Base-Base interactions energy: -345.667 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.781 local terms energy: -165.738631 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -396.380467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.380467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.547703 (E_RNA) where: Base-Base interactions energy: -258.751 where: short stacking energy: -128.527 Base-Backbone interact. energy: -0.524 local terms energy: -137.272071 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -27.133 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: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -460.450143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.450143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.615109 (E_RNA) where: Base-Base interactions energy: -300.958 where: short stacking energy: -142.469 Base-Backbone interact. energy: -1.041 local terms energy: -158.615354 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -342.719400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.719400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.998261 (E_RNA) where: Base-Base interactions energy: -213.770 where: short stacking energy: -90.977 Base-Backbone interact. energy: -0.583 local terms energy: -128.645307 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -335.928635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.928635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.614033 (E_RNA) where: Base-Base interactions energy: -201.491 where: short stacking energy: -78.809 Base-Backbone interact. energy: -1.296 local terms energy: -133.827182 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -10.230 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -669.496173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.496173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.721522 (E_RNA) where: Base-Base interactions energy: -463.812 where: short stacking energy: -193.769 Base-Backbone interact. energy: -0.697 local terms energy: -205.212378 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -49.677 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: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -656.606091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.606091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.755678 (E_RNA) where: Base-Base interactions energy: -451.449 where: short stacking energy: -197.274 Base-Backbone interact. energy: -1.607 local terms energy: -203.700103 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -52.116 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: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -630.949396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.949396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.541093 (E_RNA) where: Base-Base interactions energy: -424.249 where: short stacking energy: -221.285 Base-Backbone interact. energy: -0.031 local terms energy: -216.260748 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -69.452 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -614.669659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.669659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.160090 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -176.144 Base-Backbone interact. energy: -0.918 local terms energy: -195.556296 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -542.531930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.531930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.598733 (E_RNA) where: Base-Base interactions energy: -372.717 where: short stacking energy: -155.732 Base-Backbone interact. energy: -1.021 local terms energy: -168.861133 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -37.375 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -534.354659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.354659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.442801 (E_RNA) where: Base-Base interactions energy: -349.495 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.107 local terms energy: -184.840500 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -40.880 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: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -400.919605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.919605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.185415 (E_RNA) where: Base-Base interactions energy: -246.927 where: short stacking energy: -116.734 Base-Backbone interact. energy: -1.228 local terms energy: -153.030586 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -24.071 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -430.070173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.070173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.123547 (E_RNA) where: Base-Base interactions energy: -289.479 where: short stacking energy: -140.570 Base-Backbone interact. energy: 0.020 local terms energy: -140.664284 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -29.023 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: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -358.613539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.613539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.651642 (E_RNA) where: Base-Base interactions energy: -237.847 where: short stacking energy: -104.096 Base-Backbone interact. energy: -1.136 local terms energy: -119.668170 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -15.249 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: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -299.488630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.488630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.460369 (E_RNA) where: Base-Base interactions energy: -180.456 where: short stacking energy: -83.986 Base-Backbone interact. energy: -0.702 local terms energy: -119.302573 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -12.490 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -673.892576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.892576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.906326 (E_RNA) where: Base-Base interactions energy: -478.191 where: short stacking energy: -196.872 Base-Backbone interact. energy: 1.202 local terms energy: -196.917626 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -47.601 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -662.110226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.110226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.555354 (E_RNA) where: Base-Base interactions energy: -459.528 where: short stacking energy: -209.889 Base-Backbone interact. energy: -0.534 local terms energy: -202.492714 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -58.020 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: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -625.134868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.134868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.146044 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -183.163 Base-Backbone interact. energy: -0.857 local terms energy: -186.843489 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -47.335 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: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -611.138797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.138797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.437850 (E_RNA) where: Base-Base interactions energy: -404.679 where: short stacking energy: -201.290 Base-Backbone interact. energy: -0.954 local terms energy: -215.804624 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -62.635 Dist. restrs. and SS energy: 10.299 (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: 424 Temperature: 1.100000 Total energy: -540.346203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.346203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.421614 (E_RNA) where: Base-Base interactions energy: -379.256 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.656 local terms energy: -160.509908 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -35.517 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: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -512.576598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.576598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.628908 (E_RNA) where: Base-Base interactions energy: -336.630 where: short stacking energy: -150.803 Base-Backbone interact. energy: 0.216 local terms energy: -176.214566 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -41.390 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: 424 Temperature: 1.200000 Total energy: -445.564917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.564917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.753564 (E_RNA) where: Base-Base interactions energy: -287.680 where: short stacking energy: -129.805 Base-Backbone interact. energy: 0.187 local terms energy: -158.261359 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -25.858 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: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -394.572810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.572810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.918176 (E_RNA) where: Base-Base interactions energy: -251.063 where: short stacking energy: -131.594 Base-Backbone interact. energy: -1.336 local terms energy: -142.518895 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -21.677 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -351.667215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.667215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.769424 (E_RNA) where: Base-Base interactions energy: -217.340 where: short stacking energy: -113.621 Base-Backbone interact. energy: 2.155 local terms energy: -136.584077 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -15.681 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: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -356.561845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.561845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.857783 (E_RNA) where: Base-Base interactions energy: -214.447 where: short stacking energy: -115.248 Base-Backbone interact. energy: -0.191 local terms energy: -142.220285 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -24.222 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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -679.702890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.702890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.733025 (E_RNA) where: Base-Base interactions energy: -480.342 where: short stacking energy: -193.717 Base-Backbone interact. energy: -0.784 local terms energy: -198.607156 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -48.458 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: 425 Temperature: 0.950000 Total energy: -663.567597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.567597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.746339 (E_RNA) where: Base-Base interactions energy: -452.869 where: short stacking energy: -199.014 Base-Backbone interact. energy: -0.856 local terms energy: -210.021508 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -53.921 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: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -629.237218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.237218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.474298 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -179.455 Base-Backbone interact. energy: -0.938 local terms energy: -196.416023 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -609.154390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.154390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.708654 (E_RNA) where: Base-Base interactions energy: -419.678 where: short stacking energy: -222.323 Base-Backbone interact. energy: -0.026 local terms energy: -199.004785 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -63.600 Dist. restrs. and SS energy: 9.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -554.048514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.048514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.189622 (E_RNA) where: Base-Base interactions energy: -369.554 where: short stacking energy: -151.828 Base-Backbone interact. energy: -2.511 local terms energy: -182.125021 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -39.795 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: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -520.648919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.648919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.156000 (E_RNA) where: Base-Base interactions energy: -346.008 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.305 local terms energy: -174.843037 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -43.247 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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -419.651149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.651149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.931140 (E_RNA) where: Base-Base interactions energy: -271.550 where: short stacking energy: -119.255 Base-Backbone interact. energy: 0.103 local terms energy: -148.484297 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -22.506 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: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -356.787112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.787112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.798591 (E_RNA) where: Base-Base interactions energy: -210.835 where: short stacking energy: -99.435 Base-Backbone interact. energy: -1.365 local terms energy: -144.599455 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -18.111 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: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -360.219882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.219882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.660701 (E_RNA) where: Base-Base interactions energy: -223.347 where: short stacking energy: -107.261 Base-Backbone interact. energy: -1.530 local terms energy: -135.783020 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -11.402 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -331.362031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.362031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.480855 (E_RNA) where: Base-Base interactions energy: -193.861 where: short stacking energy: -105.952 Base-Backbone interact. energy: -0.361 local terms energy: -137.258672 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -21.108 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: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -701.392005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.392005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.444920 (E_RNA) where: Base-Base interactions energy: -490.962 where: short stacking energy: -191.876 Base-Backbone interact. energy: -0.875 local terms energy: -209.608097 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -656.956434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.956434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.065813 (E_RNA) where: Base-Base interactions energy: -457.562 where: short stacking energy: -193.834 Base-Backbone interact. energy: -0.621 local terms energy: -198.883043 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -639.576912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.576912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.384210 (E_RNA) where: Base-Base interactions energy: -426.375 where: short stacking energy: -183.395 Base-Backbone interact. energy: 0.442 local terms energy: -214.451639 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -603.796623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.796623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.326402 (E_RNA) where: Base-Base interactions energy: -401.112 where: short stacking energy: -198.931 Base-Backbone interact. energy: -0.467 local terms energy: -211.747702 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: 9.530 (S_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: 426 Temperature: 1.100000 Total energy: -530.433059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.433059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.609089 (E_RNA) where: Base-Base interactions energy: -349.291 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.434 local terms energy: -180.884205 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -554.456138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.456138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.477990 (E_RNA) where: Base-Base interactions energy: -383.515 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.249 local terms energy: -171.714050 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -427.313838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.313838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.908236 (E_RNA) where: Base-Base interactions energy: -289.544 where: short stacking energy: -122.248 Base-Backbone interact. energy: -1.011 local terms energy: -137.353918 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -354.340146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.340146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.741196 (E_RNA) where: Base-Base interactions energy: -212.842 where: short stacking energy: -99.021 Base-Backbone interact. energy: -1.220 local terms energy: -140.678796 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -11.888 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: 426 Temperature: 1.300000 Total energy: -383.989376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.989376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.523604 (E_RNA) where: Base-Base interactions energy: -239.178 where: short stacking energy: -116.990 Base-Backbone interact. energy: 1.009 local terms energy: -146.354621 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -34.013 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: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -353.074206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.074206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.564686 (E_RNA) where: Base-Base interactions energy: -218.945 where: short stacking energy: -102.712 Base-Backbone interact. energy: -0.264 local terms energy: -134.356272 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -690.646207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.646207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.990654 (E_RNA) where: Base-Base interactions energy: -492.933 where: short stacking energy: -198.135 Base-Backbone interact. energy: -0.802 local terms energy: -197.255306 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -651.134398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.134398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.695159 (E_RNA) where: Base-Base interactions energy: -446.093 where: short stacking energy: -196.122 Base-Backbone interact. energy: -0.653 local terms energy: -204.949037 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -55.882 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -627.250579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.250579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.286325 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -192.594 Base-Backbone interact. energy: 0.360 local terms energy: -191.382834 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -48.869 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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -602.217315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.217315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.266802 (E_RNA) where: Base-Base interactions energy: -397.714 where: short stacking energy: -194.419 Base-Backbone interact. energy: -0.084 local terms energy: -213.468095 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -524.045007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.045007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.470080 (E_RNA) where: Base-Base interactions energy: -352.506 where: short stacking energy: -178.011 Base-Backbone interact. energy: -0.074 local terms energy: -171.889896 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -527.790499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.790499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.069146 (E_RNA) where: Base-Base interactions energy: -353.009 where: short stacking energy: -141.523 Base-Backbone interact. energy: -0.226 local terms energy: -174.833815 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -33.093 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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -434.594615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.594615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.651900 (E_RNA) where: Base-Base interactions energy: -276.658 where: short stacking energy: -136.870 Base-Backbone interact. energy: -0.649 local terms energy: -157.344100 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -354.284844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.284844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.554214 (E_RNA) where: Base-Base interactions energy: -209.455 where: short stacking energy: -108.884 Base-Backbone interact. energy: -0.539 local terms energy: -144.560270 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -347.509925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.509925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.735994 (E_RNA) where: Base-Base interactions energy: -207.592 where: short stacking energy: -99.271 Base-Backbone interact. energy: -0.185 local terms energy: -139.959010 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -352.657904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.657904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.269419 (E_RNA) where: Base-Base interactions energy: -224.189 where: short stacking energy: -103.388 Base-Backbone interact. energy: 2.349 local terms energy: -131.430045 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -19.568 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: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -680.270864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.270864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.725057 (E_RNA) where: Base-Base interactions energy: -470.299 where: short stacking energy: -184.834 Base-Backbone interact. energy: -0.795 local terms energy: -209.631248 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -655.439092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.439092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.811484 (E_RNA) where: Base-Base interactions energy: -449.733 where: short stacking energy: -202.486 Base-Backbone interact. energy: -1.757 local terms energy: -204.322112 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -634.626019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.626019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.120361 (E_RNA) where: Base-Base interactions energy: -437.661 where: short stacking energy: -193.767 Base-Backbone interact. energy: 0.094 local terms energy: -197.553540 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -597.934270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.305401 (E_RNA) where: Base-Base interactions energy: -406.201 where: short stacking energy: -211.946 Base-Backbone interact. energy: 0.022 local terms energy: -201.126503 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: 9.371 (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: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -527.064608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.064608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.141531 (E_RNA) where: Base-Base interactions energy: -340.113 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.471 local terms energy: -186.557321 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -526.481522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.481522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.681368 (E_RNA) where: Base-Base interactions energy: -375.719 where: short stacking energy: -150.943 Base-Backbone interact. energy: 0.131 local terms energy: -151.093524 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -451.649456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.649456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.649456 (E_RNA) where: Base-Base interactions energy: -307.224 where: short stacking energy: -133.585 Base-Backbone interact. energy: -0.431 local terms energy: -143.994929 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -26.603 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: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -364.302679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.302679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.422653 (E_RNA) where: Base-Base interactions energy: -224.373 where: short stacking energy: -111.012 Base-Backbone interact. energy: 0.534 local terms energy: -140.583779 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -361.569957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.569957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.818077 (E_RNA) where: Base-Base interactions energy: -227.854 where: short stacking energy: -113.359 Base-Backbone interact. energy: -0.226 local terms energy: -134.738145 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -339.495800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.495800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.988274 (E_RNA) where: Base-Base interactions energy: -215.148 where: short stacking energy: -112.339 Base-Backbone interact. energy: -0.632 local terms energy: -124.208510 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -676.812417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.812417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.995089 (E_RNA) where: Base-Base interactions energy: -478.523 where: short stacking energy: -201.869 Base-Backbone interact. energy: 0.650 local terms energy: -199.121938 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -647.556128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.556128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.081455 (E_RNA) where: Base-Base interactions energy: -457.757 where: short stacking energy: -192.905 Base-Backbone interact. energy: -1.093 local terms energy: -189.231548 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.135 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: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -631.856181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.856181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.604283 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -184.066 Base-Backbone interact. energy: 0.337 local terms energy: -197.262406 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -592.596647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.596647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.900371 (E_RNA) where: Base-Base interactions energy: -388.088 where: short stacking energy: -182.499 Base-Backbone interact. energy: -0.212 local terms energy: -214.600498 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 10.304 (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: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -520.865835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.865835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.988821 (E_RNA) where: Base-Base interactions energy: -332.191 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.495 local terms energy: -188.303265 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -531.567338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.567338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.586423 (E_RNA) where: Base-Base interactions energy: -373.205 where: short stacking energy: -155.729 Base-Backbone interact. energy: 1.578 local terms energy: -159.959301 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -39.118 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: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -480.388713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.388713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.842128 (E_RNA) where: Base-Base interactions energy: -317.710 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.501 local terms energy: -162.630993 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -394.217025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.217025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.324394 (E_RNA) where: Base-Base interactions energy: -241.239 where: short stacking energy: -107.747 Base-Backbone interact. energy: 0.257 local terms energy: -153.342626 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -358.259141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.259141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.591680 (E_RNA) where: Base-Base interactions energy: -204.440 where: short stacking energy: -100.815 Base-Backbone interact. energy: -0.431 local terms energy: -153.720977 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -20.114 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: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -353.731900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.731900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.776319 (E_RNA) where: Base-Base interactions energy: -220.271 where: short stacking energy: -101.843 Base-Backbone interact. energy: -0.351 local terms energy: -133.154489 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -672.639989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.639989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.347520 (E_RNA) where: Base-Base interactions energy: -469.494 where: short stacking energy: -201.289 Base-Backbone interact. energy: -1.560 local terms energy: -202.292890 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -674.342676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.342676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.701803 (E_RNA) where: Base-Base interactions energy: -475.704 where: short stacking energy: -210.437 Base-Backbone interact. energy: -1.197 local terms energy: -197.800552 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -640.201015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.201015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.331250 (E_RNA) where: Base-Base interactions energy: -437.541 where: short stacking energy: -191.637 Base-Backbone interact. energy: -1.519 local terms energy: -201.271195 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -51.214 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: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -584.266363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.266363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.722271 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -204.732 Base-Backbone interact. energy: 2.717 local terms energy: -185.013880 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -61.863 Dist. restrs. and SS energy: 10.456 (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: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -530.027681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.027681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.070908 (E_RNA) where: Base-Base interactions energy: -358.324 where: short stacking energy: -158.445 Base-Backbone interact. energy: -1.680 local terms energy: -170.066568 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -42.758 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: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -490.692287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.692287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.870071 (E_RNA) where: Base-Base interactions energy: -307.360 where: short stacking energy: -154.951 Base-Backbone interact. energy: -0.559 local terms energy: -182.951009 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -461.040041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.040041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.735894 (E_RNA) where: Base-Base interactions energy: -298.347 where: short stacking energy: -138.872 Base-Backbone interact. energy: -0.153 local terms energy: -163.235373 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -27.284 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -372.853680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.853680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.128918 (E_RNA) where: Base-Base interactions energy: -229.024 where: short stacking energy: -97.477 Base-Backbone interact. energy: 0.209 local terms energy: -144.313961 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -15.368 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -358.588819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.588819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.929707 (E_RNA) where: Base-Base interactions energy: -213.104 where: short stacking energy: -102.747 Base-Backbone interact. energy: 4.937 local terms energy: -150.762635 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -326.604080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.604080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.910235 (E_RNA) where: Base-Base interactions energy: -199.032 where: short stacking energy: -91.493 Base-Backbone interact. energy: -0.077 local terms energy: -127.801322 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -11.405 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: 431 Temperature: 0.900000 Total energy: -668.810055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.810055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.910314 (E_RNA) where: Base-Base interactions energy: -465.524 where: short stacking energy: -195.165 Base-Backbone interact. energy: -1.338 local terms energy: -202.048824 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -51.503 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: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -661.364356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.364356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.393787 (E_RNA) where: Base-Base interactions energy: -458.419 where: short stacking energy: -189.937 Base-Backbone interact. energy: -1.118 local terms energy: -201.856265 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -642.190308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.190308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.430470 (E_RNA) where: Base-Base interactions energy: -442.265 where: short stacking energy: -193.416 Base-Backbone interact. energy: 0.743 local terms energy: -200.908561 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -50.041 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: 431 Temperature: 1.050000 Total energy: -556.543263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.543263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.812262 (E_RNA) where: Base-Base interactions energy: -370.856 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.379 local terms energy: -185.576976 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -583.016532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.016532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.494807 (E_RNA) where: Base-Base interactions energy: -394.870 where: short stacking energy: -198.814 Base-Backbone interact. energy: -0.089 local terms energy: -197.535606 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -58.462 Dist. restrs. and SS energy: 9.478 (S_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: 431 Temperature: 1.150000 Total energy: -497.867898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.867898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.334610 (E_RNA) where: Base-Base interactions energy: -329.611 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.048 local terms energy: -168.674881 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -449.554090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.554090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.858106 (E_RNA) where: Base-Base interactions energy: -315.920 where: short stacking energy: -130.618 Base-Backbone interact. energy: -0.275 local terms energy: -133.662934 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -23.772 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: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -385.820117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.820117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.950185 (E_RNA) where: Base-Base interactions energy: -235.881 where: short stacking energy: -110.429 Base-Backbone interact. energy: -0.342 local terms energy: -149.727770 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -22.578 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: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -382.143151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.143151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.419576 (E_RNA) where: Base-Base interactions energy: -235.388 where: short stacking energy: -117.721 Base-Backbone interact. energy: -1.076 local terms energy: -145.955921 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -23.099 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: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -323.970449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.970449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.167476 (E_RNA) where: Base-Base interactions energy: -201.130 where: short stacking energy: -102.285 Base-Backbone interact. energy: 0.942 local terms energy: -123.979495 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -683.444551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.444551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.746980 (E_RNA) where: Base-Base interactions energy: -479.172 where: short stacking energy: -205.461 Base-Backbone interact. energy: -0.554 local terms energy: -204.021532 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -53.889 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -635.639901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.639901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.773438 (E_RNA) where: Base-Base interactions energy: -445.872 where: short stacking energy: -188.377 Base-Backbone interact. energy: -0.170 local terms energy: -189.730645 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -41.568 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -642.829212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.829212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.487056 (E_RNA) where: Base-Base interactions energy: -445.748 where: short stacking energy: -188.622 Base-Backbone interact. energy: 1.390 local terms energy: -199.129165 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -52.252 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: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -571.087324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.087324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.815857 (E_RNA) where: Base-Base interactions energy: -377.946 where: short stacking energy: -178.009 Base-Backbone interact. energy: -0.173 local terms energy: -193.696574 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -569.831125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.831125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.077866 (E_RNA) where: Base-Base interactions energy: -390.968 where: short stacking energy: -177.590 Base-Backbone interact. energy: 0.233 local terms energy: -188.342476 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -505.431099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.431099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.529521 (E_RNA) where: Base-Base interactions energy: -333.306 where: short stacking energy: -162.927 Base-Backbone interact. energy: 1.568 local terms energy: -173.791685 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.614 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: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -429.586613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.586613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.176039 (E_RNA) where: Base-Base interactions energy: -278.976 where: short stacking energy: -128.444 Base-Backbone interact. energy: -0.866 local terms energy: -150.333901 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -25.775 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: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -356.998151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.998151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.111863 (E_RNA) where: Base-Base interactions energy: -220.076 where: short stacking energy: -107.373 Base-Backbone interact. energy: -0.351 local terms energy: -136.685444 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -17.997 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: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -327.744952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.744952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.972980 (E_RNA) where: Base-Base interactions energy: -198.640 where: short stacking energy: -99.528 Base-Backbone interact. energy: 1.518 local terms energy: -130.851442 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -343.236012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.236012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.606694 (E_RNA) where: Base-Base interactions energy: -193.722 where: short stacking energy: -87.640 Base-Backbone interact. energy: 1.491 local terms energy: -151.375357 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -24.454 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: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -693.558643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.558643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.708987 (E_RNA) where: Base-Base interactions energy: -480.527 where: short stacking energy: -208.650 Base-Backbone interact. energy: 0.636 local terms energy: -213.817874 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -53.900 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -645.156755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.156755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.168927 (E_RNA) where: Base-Base interactions energy: -459.715 where: short stacking energy: -192.211 Base-Backbone interact. energy: -1.296 local terms energy: -184.157952 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -44.965 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: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -643.888892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.888892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.960905 (E_RNA) where: Base-Base interactions energy: -442.301 where: short stacking energy: -195.794 Base-Backbone interact. energy: -0.615 local terms energy: -201.044693 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -599.509022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.509022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.656262 (E_RNA) where: Base-Base interactions energy: -401.553 where: short stacking energy: -195.909 Base-Backbone interact. energy: -0.207 local terms energy: -207.896805 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -60.876 Dist. restrs. and SS energy: 10.147 (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: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -543.540511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.540511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.571890 (E_RNA) where: Base-Base interactions energy: -382.286 where: short stacking energy: -150.817 Base-Backbone interact. energy: -1.306 local terms energy: -159.979737 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -495.152072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.152072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.811727 (E_RNA) where: Base-Base interactions energy: -319.464 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.219 local terms energy: -176.129234 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -48.535 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -423.362758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.362758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.440307 (E_RNA) where: Base-Base interactions energy: -262.963 where: short stacking energy: -124.808 Base-Backbone interact. energy: -0.538 local terms energy: -159.939494 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -384.720153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.720153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.089844 (E_RNA) where: Base-Base interactions energy: -218.665 where: short stacking energy: -116.306 Base-Backbone interact. energy: -0.230 local terms energy: -166.194491 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -376.510369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.510369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.771975 (E_RNA) where: Base-Base interactions energy: -235.023 where: short stacking energy: -107.483 Base-Backbone interact. energy: -0.991 local terms energy: -140.757372 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -20.911 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: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -345.269290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.269290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.582479 (E_RNA) where: Base-Base interactions energy: -215.130 where: short stacking energy: -98.855 Base-Backbone interact. energy: 1.312 local terms energy: -131.764790 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -697.695757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.695757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.239517 (E_RNA) where: Base-Base interactions energy: -483.372 where: short stacking energy: -206.246 Base-Backbone interact. energy: -0.222 local terms energy: -214.645737 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -54.542 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: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -650.318955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.318955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.574045 (E_RNA) where: Base-Base interactions energy: -451.889 where: short stacking energy: -185.049 Base-Backbone interact. energy: 0.625 local terms energy: -199.309420 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -49.446 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: 434 Temperature: 1.000000 Total energy: -643.040816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.040816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.192487 (E_RNA) where: Base-Base interactions energy: -450.117 where: short stacking energy: -176.244 Base-Backbone interact. energy: -0.817 local terms energy: -192.257931 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -600.690264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.690264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.169676 (E_RNA) where: Base-Base interactions energy: -396.990 where: short stacking energy: -192.914 Base-Backbone interact. energy: -0.093 local terms energy: -213.086342 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: 9.479 (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: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -535.452854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.452854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.022810 (E_RNA) where: Base-Base interactions energy: -371.618 where: short stacking energy: -150.526 Base-Backbone interact. energy: -1.112 local terms energy: -163.292556 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -506.133859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.133859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.572526 (E_RNA) where: Base-Base interactions energy: -333.703 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.634 local terms energy: -172.234792 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -396.893909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.893909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.085325 (E_RNA) where: Base-Base interactions energy: -254.320 where: short stacking energy: -114.945 Base-Backbone interact. energy: -0.394 local terms energy: -142.371528 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -379.650716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.650716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.796884 (E_RNA) where: Base-Base interactions energy: -241.426 where: short stacking energy: -114.129 Base-Backbone interact. energy: 0.664 local terms energy: -139.034643 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -24.327 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: 434 Temperature: 1.300000 Total energy: -394.954038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.954038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.147113 (E_RNA) where: Base-Base interactions energy: -256.444 where: short stacking energy: -113.943 Base-Backbone interact. energy: -0.679 local terms energy: -138.024541 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -21.941 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: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -332.784044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.784044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.993426 (E_RNA) where: Base-Base interactions energy: -209.630 where: short stacking energy: -103.207 Base-Backbone interact. energy: -0.235 local terms energy: -123.128363 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -8.601 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: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -681.942782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.942782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.958388 (E_RNA) where: Base-Base interactions energy: -476.388 where: short stacking energy: -194.394 Base-Backbone interact. energy: -0.791 local terms energy: -204.779296 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -51.628 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -664.283399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.283399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.450268 (E_RNA) where: Base-Base interactions energy: -462.634 where: short stacking energy: -191.973 Base-Backbone interact. energy: -0.123 local terms energy: -201.693206 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -641.188066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.188066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.432493 (E_RNA) where: Base-Base interactions energy: -436.488 where: short stacking energy: -195.614 Base-Backbone interact. energy: -1.445 local terms energy: -203.499382 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -55.096 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -533.109631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.109631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.305612 (E_RNA) where: Base-Base interactions energy: -361.565 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.605 local terms energy: -171.135434 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -35.076 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: 435 Temperature: 1.100000 Total energy: -571.647022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.647022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.156135 (E_RNA) where: Base-Base interactions energy: -379.086 where: short stacking energy: -179.604 Base-Backbone interact. energy: -0.434 local terms energy: -200.636579 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -55.956 Dist. restrs. and SS energy: 8.509 (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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -506.227778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.227778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.245006 (E_RNA) where: Base-Base interactions energy: -332.410 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.468 local terms energy: -173.367095 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -33.711 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: 435 Temperature: 1.200000 Total energy: -374.734493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.734493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.771089 (E_RNA) where: Base-Base interactions energy: -207.970 where: short stacking energy: -112.702 Base-Backbone interact. energy: -0.994 local terms energy: -165.807343 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -22.890 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: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -428.136610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.136610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.160571 (E_RNA) where: Base-Base interactions energy: -277.856 where: short stacking energy: -125.940 Base-Backbone interact. energy: -0.208 local terms energy: -150.096430 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -362.042185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.042185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.401327 (E_RNA) where: Base-Base interactions energy: -224.562 where: short stacking energy: -97.044 Base-Backbone interact. energy: -0.464 local terms energy: -137.375811 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -313.835978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.835978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.759379 (E_RNA) where: Base-Base interactions energy: -180.419 where: short stacking energy: -87.547 Base-Backbone interact. energy: -0.637 local terms energy: -133.703282 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -8.964 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: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -683.120342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.120342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.154305 (E_RNA) where: Base-Base interactions energy: -487.346 where: short stacking energy: -197.558 Base-Backbone interact. energy: -0.338 local terms energy: -195.470785 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -39.401 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: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -675.927236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.927236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.294843 (E_RNA) where: Base-Base interactions energy: -474.227 where: short stacking energy: -210.573 Base-Backbone interact. energy: -0.164 local terms energy: -201.903552 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -53.706 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -632.240750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.240750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.650226 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -189.220 Base-Backbone interact. energy: -0.831 local terms energy: -194.155397 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -555.362423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.362423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.499782 (E_RNA) where: Base-Base interactions energy: -366.876 where: short stacking energy: -177.055 Base-Backbone interact. energy: 1.855 local terms energy: -190.479498 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -44.241 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -594.070258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.070258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.471250 (E_RNA) where: Base-Base interactions energy: -390.864 where: short stacking energy: -185.139 Base-Backbone interact. energy: -0.282 local terms energy: -212.325397 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -493.835779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.835779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.239671 (E_RNA) where: Base-Base interactions energy: -317.213 where: short stacking energy: -147.255 Base-Backbone interact. energy: -0.490 local terms energy: -176.536428 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -422.367525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.367525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.392809 (E_RNA) where: Base-Base interactions energy: -258.696 where: short stacking energy: -137.568 Base-Backbone interact. energy: -0.543 local terms energy: -163.154065 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -407.050646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.050646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.172653 (E_RNA) where: Base-Base interactions energy: -257.035 where: short stacking energy: -124.782 Base-Backbone interact. energy: 0.335 local terms energy: -150.472031 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -26.427 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: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -378.768094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.768094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.841988 (E_RNA) where: Base-Base interactions energy: -228.686 where: short stacking energy: -110.535 Base-Backbone interact. energy: -0.451 local terms energy: -149.705166 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -312.973634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.973634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.217147 (E_RNA) where: Base-Base interactions energy: -196.705 where: short stacking energy: -99.614 Base-Backbone interact. energy: -0.814 local terms energy: -115.698212 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -672.556173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.556173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.840708 (E_RNA) where: Base-Base interactions energy: -480.134 where: short stacking energy: -189.231 Base-Backbone interact. energy: -0.694 local terms energy: -192.012719 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -654.396901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.396901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.827166 (E_RNA) where: Base-Base interactions energy: -464.729 where: short stacking energy: -200.995 Base-Backbone interact. energy: -0.344 local terms energy: -189.754009 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -636.667426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.667426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.184478 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -197.165 Base-Backbone interact. energy: 0.026 local terms energy: -200.835548 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -591.990185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.990185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.415025 (E_RNA) where: Base-Base interactions energy: -414.141 where: short stacking energy: -206.679 Base-Backbone interact. energy: -0.579 local terms energy: -186.695058 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -63.901 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -511.829732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.829732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.017753 (E_RNA) where: Base-Base interactions energy: -340.782 where: short stacking energy: -147.086 Base-Backbone interact. energy: -0.202 local terms energy: -171.034045 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -41.066 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: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -499.967865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.967865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.009731 (E_RNA) where: Base-Base interactions energy: -334.698 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.457 local terms energy: -164.854802 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -429.859742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.859742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.933239 (E_RNA) where: Base-Base interactions energy: -277.064 where: short stacking energy: -126.951 Base-Backbone interact. energy: -1.811 local terms energy: -151.057936 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -29.810 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: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -402.167372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.167372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.239110 (E_RNA) where: Base-Base interactions energy: -257.382 where: short stacking energy: -127.592 Base-Backbone interact. energy: 1.198 local terms energy: -146.054985 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -24.547 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: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -347.555055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.555055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.578644 (E_RNA) where: Base-Base interactions energy: -228.634 where: short stacking energy: -93.933 Base-Backbone interact. energy: -0.326 local terms energy: -118.618871 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -325.048959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.048959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.063499 (E_RNA) where: Base-Base interactions energy: -193.537 where: short stacking energy: -89.146 Base-Backbone interact. energy: -0.183 local terms energy: -131.342912 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -10.517 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: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -676.466633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.466633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.715118 (E_RNA) where: Base-Base interactions energy: -478.520 where: short stacking energy: -192.813 Base-Backbone interact. energy: -1.023 local terms energy: -197.171893 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -669.710349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.710349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.757376 (E_RNA) where: Base-Base interactions energy: -471.673 where: short stacking energy: -208.237 Base-Backbone interact. energy: -0.133 local terms energy: -197.952034 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -634.708522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.708522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.942884 (E_RNA) where: Base-Base interactions energy: -435.983 where: short stacking energy: -191.329 Base-Backbone interact. energy: -1.604 local terms energy: -197.355531 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -51.823 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: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -597.893496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.893496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.565021 (E_RNA) where: Base-Base interactions energy: -406.534 where: short stacking energy: -208.594 Base-Backbone interact. energy: -0.078 local terms energy: -201.953247 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -66.465 Dist. restrs. and SS energy: 10.672 (S_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: 438 Temperature: 1.100000 Total energy: -517.401543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.401543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.599882 (E_RNA) where: Base-Base interactions energy: -329.088 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.090 local terms energy: -188.421833 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -51.536 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: 438 Temperature: 1.150000 Total energy: -497.266759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.266759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.373637 (E_RNA) where: Base-Base interactions energy: -334.793 where: short stacking energy: -145.271 Base-Backbone interact. energy: -0.646 local terms energy: -161.935060 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -31.530 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: 438 Temperature: 1.200000 Total energy: -456.611046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.611046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.725441 (E_RNA) where: Base-Base interactions energy: -295.907 where: short stacking energy: -135.545 Base-Backbone interact. energy: -0.601 local terms energy: -160.216815 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -26.277 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: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -403.275366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.275366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.494682 (E_RNA) where: Base-Base interactions energy: -254.068 where: short stacking energy: -125.523 Base-Backbone interact. energy: 0.444 local terms energy: -149.870402 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -346.229778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.229778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.270943 (E_RNA) where: Base-Base interactions energy: -225.187 where: short stacking energy: -115.301 Base-Backbone interact. energy: 0.009 local terms energy: -121.093660 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -338.427709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.427709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.818595 (E_RNA) where: Base-Base interactions energy: -218.927 where: short stacking energy: -102.051 Base-Backbone interact. energy: -0.906 local terms energy: -118.984735 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -679.298049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.298049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.785448 (E_RNA) where: Base-Base interactions energy: -479.176 where: short stacking energy: -183.977 Base-Backbone interact. energy: -1.026 local terms energy: -199.583910 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -669.960485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.960485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.477758 (E_RNA) where: Base-Base interactions energy: -466.500 where: short stacking energy: -207.273 Base-Backbone interact. energy: -1.329 local terms energy: -202.649566 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -623.774391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.774391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.982733 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -185.082 Base-Backbone interact. energy: -1.203 local terms energy: -198.591133 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -48.362 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -596.721828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.990055 (E_RNA) where: Base-Base interactions energy: -395.728 where: short stacking energy: -198.623 Base-Backbone interact. energy: -0.386 local terms energy: -210.876663 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -64.341 Dist. restrs. and SS energy: 10.268 (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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -504.838938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.838938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.908124 (E_RNA) where: Base-Base interactions energy: -327.873 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.252 local terms energy: -176.783323 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -44.711 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: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -521.147773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.147773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.258437 (E_RNA) where: Base-Base interactions energy: -341.051 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.184 local terms energy: -180.024182 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -497.867188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.867188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.972139 (E_RNA) where: Base-Base interactions energy: -323.742 where: short stacking energy: -162.138 Base-Backbone interact. energy: 0.768 local terms energy: -174.997923 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -41.122 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: 439 Temperature: 1.250000 Total energy: -372.668786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.668786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.284472 (E_RNA) where: Base-Base interactions energy: -230.032 where: short stacking energy: -118.903 Base-Backbone interact. energy: 0.822 local terms energy: -144.074106 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -380.571390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.571390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.894437 (E_RNA) where: Base-Base interactions energy: -235.432 where: short stacking energy: -105.422 Base-Backbone interact. energy: -0.220 local terms energy: -145.242155 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -342.858458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.858458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.288751 (E_RNA) where: Base-Base interactions energy: -208.360 where: short stacking energy: -100.038 Base-Backbone interact. energy: -0.681 local terms energy: -134.247171 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -20.465 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: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -681.381351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.381351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.492993 (E_RNA) where: Base-Base interactions energy: -478.666 where: short stacking energy: -199.277 Base-Backbone interact. energy: -1.669 local terms energy: -201.158328 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -51.263 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: 440 Temperature: 0.950000 Total energy: -656.458438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.458438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.485846 (E_RNA) where: Base-Base interactions energy: -460.247 where: short stacking energy: -184.735 Base-Backbone interact. energy: -1.280 local terms energy: -194.958807 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -49.330 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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -616.519941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.519941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.928102 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -178.524 Base-Backbone interact. energy: -1.469 local terms energy: -200.317016 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -567.131333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.131333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.319586 (E_RNA) where: Base-Base interactions energy: -367.447 where: short stacking energy: -183.967 Base-Backbone interact. energy: -0.194 local terms energy: -209.678905 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: 10.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -508.166642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.166642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.487718 (E_RNA) where: Base-Base interactions energy: -341.787 where: short stacking energy: -136.398 Base-Backbone interact. energy: -1.127 local terms energy: -165.574055 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -498.178596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.178596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.260716 (E_RNA) where: Base-Base interactions energy: -307.612 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.038 local terms energy: -190.609923 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -46.547 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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -469.558783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.558783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.912453 (E_RNA) where: Base-Base interactions energy: -308.842 where: short stacking energy: -151.738 Base-Backbone interact. energy: 0.344 local terms energy: -161.414779 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -387.207257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.207257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.446039 (E_RNA) where: Base-Base interactions energy: -230.495 where: short stacking energy: -119.683 Base-Backbone interact. energy: 0.592 local terms energy: -157.543036 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -369.683282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.683282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.895945 (E_RNA) where: Base-Base interactions energy: -229.530 where: short stacking energy: -109.907 Base-Backbone interact. energy: 1.953 local terms energy: -142.318546 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -23.959 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: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -341.413527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.413527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.354210 (E_RNA) where: Base-Base interactions energy: -216.239 where: short stacking energy: -99.033 Base-Backbone interact. energy: -0.373 local terms energy: -125.742317 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -16.693 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -681.498432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.498432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.605228 (E_RNA) where: Base-Base interactions energy: -477.438 where: short stacking energy: -202.921 Base-Backbone interact. energy: -0.863 local terms energy: -203.304501 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -50.744 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: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -638.813915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.813915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.817747 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -189.913 Base-Backbone interact. energy: -0.848 local terms energy: -199.042072 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -632.884265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.884265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.970644 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -178.652 Base-Backbone interact. energy: 1.924 local terms energy: -204.337841 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -50.801 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -556.589867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.589867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.921993 (E_RNA) where: Base-Base interactions energy: -377.085 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.598 local terms energy: -189.238574 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 10.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -511.660737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.660737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.091948 (E_RNA) where: Base-Base interactions energy: -330.956 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.495 local terms energy: -180.640649 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -449.663108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.663108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.790843 (E_RNA) where: Base-Base interactions energy: -301.409 where: short stacking energy: -127.102 Base-Backbone interact. energy: 4.079 local terms energy: -152.461061 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -499.405353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.405353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.649876 (E_RNA) where: Base-Base interactions energy: -337.190 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.573 local terms energy: -161.886941 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -377.094172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.094172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.840616 (E_RNA) where: Base-Base interactions energy: -238.639 where: short stacking energy: -113.632 Base-Backbone interact. energy: -0.424 local terms energy: -138.777801 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -345.830361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.830361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.025329 (E_RNA) where: Base-Base interactions energy: -204.297 where: short stacking energy: -93.662 Base-Backbone interact. energy: -0.257 local terms energy: -141.471560 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -18.163 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: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -340.706650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.706650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.353690 (E_RNA) where: Base-Base interactions energy: -211.653 where: short stacking energy: -99.929 Base-Backbone interact. energy: 1.386 local terms energy: -133.086257 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -660.920303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.920303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.219063 (E_RNA) where: Base-Base interactions energy: -451.076 where: short stacking energy: -208.176 Base-Backbone interact. energy: -1.120 local terms energy: -209.022519 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -55.553 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: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -669.187774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.187774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.382739 (E_RNA) where: Base-Base interactions energy: -473.130 where: short stacking energy: -195.093 Base-Backbone interact. energy: -0.139 local terms energy: -196.113406 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -46.880 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: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -615.260387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.260387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.669473 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -206.382 Base-Backbone interact. energy: -0.197 local terms energy: -208.903526 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -61.371 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -606.786089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.786089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.891514 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -173.850 Base-Backbone interact. energy: -1.199 local terms energy: -187.329350 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -512.442575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.442575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.829959 (E_RNA) where: Base-Base interactions energy: -346.390 where: short stacking energy: -149.315 Base-Backbone interact. energy: 0.163 local terms energy: -166.603269 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -438.727385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.727385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.906790 (E_RNA) where: Base-Base interactions energy: -273.086 where: short stacking energy: -142.691 Base-Backbone interact. energy: -1.041 local terms energy: -164.779499 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -508.626029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.626029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.880968 (E_RNA) where: Base-Base interactions energy: -329.521 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.407 local terms energy: -178.953335 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -399.583255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.583255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.620494 (E_RNA) where: Base-Base interactions energy: -248.172 where: short stacking energy: -117.762 Base-Backbone interact. energy: -0.421 local terms energy: -151.026772 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -347.270221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.270221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.429551 (E_RNA) where: Base-Base interactions energy: -209.401 where: short stacking energy: -94.850 Base-Backbone interact. energy: -0.501 local terms energy: -137.527815 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -334.406169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.406169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.548641 (E_RNA) where: Base-Base interactions energy: -203.839 where: short stacking energy: -101.974 Base-Backbone interact. energy: -0.385 local terms energy: -130.324685 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -653.042755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.042755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.350257 (E_RNA) where: Base-Base interactions energy: -450.615 where: short stacking energy: -198.653 Base-Backbone interact. energy: -0.851 local terms energy: -201.883960 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -54.586 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -666.744650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.744650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.849022 (E_RNA) where: Base-Base interactions energy: -469.740 where: short stacking energy: -190.036 Base-Backbone interact. energy: -0.815 local terms energy: -196.294642 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -55.688 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -618.951741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.951741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.370563 (E_RNA) where: Base-Base interactions energy: -404.854 where: short stacking energy: -203.418 Base-Backbone interact. energy: -0.752 local terms energy: -222.765253 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -69.334 Dist. restrs. and SS energy: 9.419 (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: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -640.619271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.619271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.910630 (E_RNA) where: Base-Base interactions energy: -448.084 where: short stacking energy: -186.534 Base-Backbone interact. energy: -0.887 local terms energy: -191.939775 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -525.152883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.152883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.372549 (E_RNA) where: Base-Base interactions energy: -362.736 where: short stacking energy: -159.754 Base-Backbone interact. energy: 1.325 local terms energy: -163.962334 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -34.205 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: 443 Temperature: 1.150000 Total energy: -544.926003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.926003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959160 (E_RNA) where: Base-Base interactions energy: -364.797 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.205 local terms energy: -179.957288 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -41.532 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: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -450.872490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.872490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.052634 (E_RNA) where: Base-Base interactions energy: -285.692 where: short stacking energy: -139.917 Base-Backbone interact. energy: -0.503 local terms energy: -164.857630 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -387.922276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.922276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.006846 (E_RNA) where: Base-Base interactions energy: -237.021 where: short stacking energy: -112.557 Base-Backbone interact. energy: 0.564 local terms energy: -151.550327 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -26.618 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: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -353.776397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.776397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.941938 (E_RNA) where: Base-Base interactions energy: -225.186 where: short stacking energy: -112.615 Base-Backbone interact. energy: 2.166 local terms energy: -130.921172 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -23.014 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: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -337.274923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.274923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.507811 (E_RNA) where: Base-Base interactions energy: -197.276 where: short stacking energy: -80.626 Base-Backbone interact. energy: -0.686 local terms energy: -139.546013 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -685.982588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.982588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.016255 (E_RNA) where: Base-Base interactions energy: -476.217 where: short stacking energy: -195.235 Base-Backbone interact. energy: -0.131 local terms energy: -209.667828 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -51.456 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: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -656.603863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.603863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.972474 (E_RNA) where: Base-Base interactions energy: -458.530 where: short stacking energy: -198.550 Base-Backbone interact. energy: -1.306 local terms energy: -197.136309 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -650.425145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.425145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.487608 (E_RNA) where: Base-Base interactions energy: -446.994 where: short stacking energy: -196.962 Base-Backbone interact. energy: 0.387 local terms energy: -203.880702 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -606.975924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.975924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.677841 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -197.544 Base-Backbone interact. energy: -0.278 local terms energy: -203.173230 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -59.089 Dist. restrs. and SS energy: 9.702 (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: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -527.346485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.346485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.529917 (E_RNA) where: Base-Base interactions energy: -337.677 where: short stacking energy: -172.297 Base-Backbone interact. energy: 0.168 local terms energy: -190.021206 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -514.146750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.146750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.861718 (E_RNA) where: Base-Base interactions energy: -352.107 where: short stacking energy: -147.945 Base-Backbone interact. energy: 0.102 local terms energy: -162.856497 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -445.965514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.965514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.065343 (E_RNA) where: Base-Base interactions energy: -284.693 where: short stacking energy: -136.575 Base-Backbone interact. energy: -1.047 local terms energy: -160.325751 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -40.188 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: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -364.625412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.625412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.121336 (E_RNA) where: Base-Base interactions energy: -225.908 where: short stacking energy: -114.664 Base-Backbone interact. energy: -0.387 local terms energy: -138.826502 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -15.666 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: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -374.307510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.307510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.873592 (E_RNA) where: Base-Base interactions energy: -239.828 where: short stacking energy: -124.472 Base-Backbone interact. energy: -0.810 local terms energy: -134.235665 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -342.647321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.647321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.807550 (E_RNA) where: Base-Base interactions energy: -223.351 where: short stacking energy: -96.066 Base-Backbone interact. energy: 1.429 local terms energy: -120.885405 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -13.812 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: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -672.276400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.276400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.286704 (E_RNA) where: Base-Base interactions energy: -473.402 where: short stacking energy: -197.280 Base-Backbone interact. energy: -0.504 local terms energy: -198.380691 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -54.272 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -682.081094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.081094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.497671 (E_RNA) where: Base-Base interactions energy: -463.028 where: short stacking energy: -208.611 Base-Backbone interact. energy: -0.045 local terms energy: -219.424278 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -57.347 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -625.431182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.431182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.571978 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -184.106 Base-Backbone interact. energy: 1.628 local terms energy: -186.658728 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -47.197 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: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -606.889661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.889661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.791652 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -208.357 Base-Backbone interact. energy: -0.334 local terms energy: -201.025349 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: 9.902 (S_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: 445 Temperature: 1.100000 Total energy: -509.332104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.332104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.751845 (E_RNA) where: Base-Base interactions energy: -320.425 where: short stacking energy: -159.117 Base-Backbone interact. energy: -1.914 local terms energy: -187.412893 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -484.149737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.149737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.576181 (E_RNA) where: Base-Base interactions energy: -300.609 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.413 local terms energy: -183.554342 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -447.430036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.430036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.528226 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -126.895 Base-Backbone interact. energy: 2.481 local terms energy: -152.510685 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -22.633 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: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -406.621023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.621023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.081690 (E_RNA) where: Base-Base interactions energy: -240.773 where: short stacking energy: -134.015 Base-Backbone interact. energy: -1.010 local terms energy: -165.298733 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -360.239788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.239788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.272191 (E_RNA) where: Base-Base interactions energy: -224.245 where: short stacking energy: -111.040 Base-Backbone interact. energy: -1.134 local terms energy: -134.893579 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -30.213 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: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -332.905055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.905055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.165367 (E_RNA) where: Base-Base interactions energy: -202.660 where: short stacking energy: -84.989 Base-Backbone interact. energy: 0.058 local terms energy: -130.563646 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -16.003 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: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -688.390903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.390903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.647065 (E_RNA) where: Base-Base interactions energy: -487.187 where: short stacking energy: -210.438 Base-Backbone interact. energy: -1.244 local terms energy: -200.215319 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -674.365362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.365362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.429076 (E_RNA) where: Base-Base interactions energy: -476.939 where: short stacking energy: -192.299 Base-Backbone interact. energy: -1.156 local terms energy: -196.334418 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -46.295 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: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -635.116891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.116891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.337760 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -187.848 Base-Backbone interact. energy: -0.353 local terms energy: -196.330218 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -603.679034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.679034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.476974 (E_RNA) where: Base-Base interactions energy: -410.322 where: short stacking energy: -191.140 Base-Backbone interact. energy: 0.215 local terms energy: -203.370567 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -519.196343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.196343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.429595 (E_RNA) where: Base-Base interactions energy: -330.145 where: short stacking energy: -154.830 Base-Backbone interact. energy: -0.223 local terms energy: -189.061883 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -484.662575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.662575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.682924 (E_RNA) where: Base-Base interactions energy: -300.158 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.427 local terms energy: -184.097350 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -48.114 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: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -464.851388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.851388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.282920 (E_RNA) where: Base-Base interactions energy: -328.417 where: short stacking energy: -126.832 Base-Backbone interact. energy: -0.699 local terms energy: -136.167143 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -368.983280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.983280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.202202 (E_RNA) where: Base-Base interactions energy: -229.424 where: short stacking energy: -108.668 Base-Backbone interact. energy: -1.491 local terms energy: -138.287410 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -337.054613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.054613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.206553 (E_RNA) where: Base-Base interactions energy: -232.941 where: short stacking energy: -95.448 Base-Backbone interact. energy: -2.131 local terms energy: -102.134493 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -13.642 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: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -345.127380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.127380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.231425 (E_RNA) where: Base-Base interactions energy: -195.975 where: short stacking energy: -95.721 Base-Backbone interact. energy: 2.269 local terms energy: -151.525645 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -676.824587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.824587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.037439 (E_RNA) where: Base-Base interactions energy: -464.086 where: short stacking energy: -203.648 Base-Backbone interact. energy: -1.031 local terms energy: -211.920064 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -651.190358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.190358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.190358 (E_RNA) where: Base-Base interactions energy: -433.805 where: short stacking energy: -191.421 Base-Backbone interact. energy: -0.288 local terms energy: -217.097545 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -647.676367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.676367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.798884 (E_RNA) where: Base-Base interactions energy: -456.729 where: short stacking energy: -194.706 Base-Backbone interact. energy: -0.585 local terms energy: -190.484678 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -50.356 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: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -610.773679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.773679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.423473 (E_RNA) where: Base-Base interactions energy: -412.982 where: short stacking energy: -196.005 Base-Backbone interact. energy: -0.299 local terms energy: -207.142553 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -59.473 Dist. restrs. and SS energy: 9.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -525.311399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.311399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.695499 (E_RNA) where: Base-Base interactions energy: -348.824 where: short stacking energy: -145.426 Base-Backbone interact. energy: 1.366 local terms energy: -178.237315 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -482.716097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.716097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.726425 (E_RNA) where: Base-Base interactions energy: -316.411 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.301 local terms energy: -166.013966 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -37.514 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: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -479.012124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.012124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.594910 (E_RNA) where: Base-Base interactions energy: -331.603 where: short stacking energy: -128.268 Base-Backbone interact. energy: -0.348 local terms energy: -147.644470 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -27.268 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: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -395.277390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.277390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.437012 (E_RNA) where: Base-Base interactions energy: -254.579 where: short stacking energy: -107.797 Base-Backbone interact. energy: 1.185 local terms energy: -142.043633 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -384.215616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.215616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.426986 (E_RNA) where: Base-Base interactions energy: -257.383 where: short stacking energy: -103.250 Base-Backbone interact. energy: -1.249 local terms energy: -125.794765 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -334.487732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.487732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.559081 (E_RNA) where: Base-Base interactions energy: -207.005 where: short stacking energy: -99.263 Base-Backbone interact. energy: -0.430 local terms energy: -127.124093 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -671.423728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.423728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.774588 (E_RNA) where: Base-Base interactions energy: -472.251 where: short stacking energy: -201.809 Base-Backbone interact. energy: -0.693 local terms energy: -198.829864 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -653.021126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.021126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.073605 (E_RNA) where: Base-Base interactions energy: -451.832 where: short stacking energy: -181.948 Base-Backbone interact. energy: -2.276 local terms energy: -198.966395 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -53.356 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: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -655.863745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.863745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.190873 (E_RNA) where: Base-Base interactions energy: -466.900 where: short stacking energy: -196.196 Base-Backbone interact. energy: -0.952 local terms energy: -188.338413 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -47.837 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: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -591.094750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.094750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.488500 (E_RNA) where: Base-Base interactions energy: -393.385 where: short stacking energy: -187.489 Base-Backbone interact. energy: -1.025 local terms energy: -206.078644 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: 9.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -538.818227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.818227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.207222 (E_RNA) where: Base-Base interactions energy: -347.308 where: short stacking energy: -148.564 Base-Backbone interact. energy: -0.898 local terms energy: -191.001672 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -505.198351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.198351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.684145 (E_RNA) where: Base-Base interactions energy: -320.610 where: short stacking energy: -148.945 Base-Backbone interact. energy: -1.715 local terms energy: -183.358859 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -41.635 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: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -501.938010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.938010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.217379 (E_RNA) where: Base-Base interactions energy: -328.616 where: short stacking energy: -150.283 Base-Backbone interact. energy: -1.033 local terms energy: -172.568872 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -390.632842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.632842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.817904 (E_RNA) where: Base-Base interactions energy: -250.625 where: short stacking energy: -128.984 Base-Backbone interact. energy: 2.092 local terms energy: -142.285031 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -28.142 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: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -408.304577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.304577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.522779 (E_RNA) where: Base-Base interactions energy: -248.389 where: short stacking energy: -106.660 Base-Backbone interact. energy: -0.305 local terms energy: -160.828970 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -325.884057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.884057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.374733 (E_RNA) where: Base-Base interactions energy: -196.067 where: short stacking energy: -100.687 Base-Backbone interact. energy: -0.911 local terms energy: -129.397676 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -673.210437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.210437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.303029 (E_RNA) where: Base-Base interactions energy: -485.294 where: short stacking energy: -204.043 Base-Backbone interact. energy: 0.842 local terms energy: -188.850712 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -657.312739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.312739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.376839 (E_RNA) where: Base-Base interactions energy: -476.978 where: short stacking energy: -197.614 Base-Backbone interact. energy: 2.669 local terms energy: -183.067511 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -47.694 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: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -632.875776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.875776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.923448 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -181.497 Base-Backbone interact. energy: -1.679 local terms energy: -197.935295 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -49.769 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: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -548.958536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.958536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.005708 (E_RNA) where: Base-Base interactions energy: -367.999 where: short stacking energy: -189.638 Base-Backbone interact. energy: -0.242 local terms energy: -180.765030 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -53.110 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: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -571.618873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.618873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.445641 (E_RNA) where: Base-Base interactions energy: -380.259 where: short stacking energy: -181.924 Base-Backbone interact. energy: -0.120 local terms energy: -202.065881 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -54.872 Dist. restrs. and SS energy: 10.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -504.024984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.024984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.249058 (E_RNA) where: Base-Base interactions energy: -320.452 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.262 local terms energy: -184.535751 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -38.473 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: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -489.847973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.847973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.424518 (E_RNA) where: Base-Base interactions energy: -328.396 where: short stacking energy: -133.469 Base-Backbone interact. energy: 1.147 local terms energy: -163.175997 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -414.031568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.031568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.293048 (E_RNA) where: Base-Base interactions energy: -257.330 where: short stacking energy: -129.641 Base-Backbone interact. energy: -0.223 local terms energy: -156.740067 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -26.826 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: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -359.353461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.353461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.484420 (E_RNA) where: Base-Base interactions energy: -216.878 where: short stacking energy: -98.619 Base-Backbone interact. energy: -0.401 local terms energy: -142.205401 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -16.336 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: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -323.590480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.590480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.200751 (E_RNA) where: Base-Base interactions energy: -199.969 where: short stacking energy: -91.975 Base-Backbone interact. energy: -0.367 local terms energy: -123.864506 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -677.115079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.115079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.156420 (E_RNA) where: Base-Base interactions energy: -467.495 where: short stacking energy: -203.367 Base-Backbone interact. energy: -1.774 local terms energy: -207.887362 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -57.430 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: 450 Temperature: 0.950000 Total energy: -641.063315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.063315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.153929 (E_RNA) where: Base-Base interactions energy: -448.487 where: short stacking energy: -180.497 Base-Backbone interact. energy: -0.676 local terms energy: -191.991539 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -45.072 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -650.429143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.429143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.573882 (E_RNA) where: Base-Base interactions energy: -441.821 where: short stacking energy: -183.750 Base-Backbone interact. energy: 0.134 local terms energy: -208.886727 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -52.725 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: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -574.273280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.273280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.853610 (E_RNA) where: Base-Base interactions energy: -386.159 where: short stacking energy: -179.285 Base-Backbone interact. energy: -0.206 local terms energy: -188.488998 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -46.111 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: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -553.787048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.787048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.136193 (E_RNA) where: Base-Base interactions energy: -365.875 where: short stacking energy: -176.531 Base-Backbone interact. energy: -0.448 local terms energy: -196.814096 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -483.424798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.424798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.794220 (E_RNA) where: Base-Base interactions energy: -312.797 where: short stacking energy: -164.555 Base-Backbone interact. energy: 0.537 local terms energy: -171.534560 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -515.065208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.065208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.209344 (E_RNA) where: Base-Base interactions energy: -352.828 where: short stacking energy: -136.136 Base-Backbone interact. energy: -1.608 local terms energy: -160.773802 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -31.801 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: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -377.722189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.722189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.888654 (E_RNA) where: Base-Base interactions energy: -228.299 where: short stacking energy: -107.165 Base-Backbone interact. energy: -1.698 local terms energy: -147.891698 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -376.486653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.486653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.757937 (E_RNA) where: Base-Base interactions energy: -239.011 where: short stacking energy: -117.099 Base-Backbone interact. energy: -0.337 local terms energy: -137.409185 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -342.141834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.141834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.232938 (E_RNA) where: Base-Base interactions energy: -208.429 where: short stacking energy: -96.916 Base-Backbone interact. energy: -0.284 local terms energy: -133.519923 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -26.734 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: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -682.557730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.557730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.691589 (E_RNA) where: Base-Base interactions energy: -468.598 where: short stacking energy: -201.361 Base-Backbone interact. energy: -1.582 local terms energy: -212.511650 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -54.899 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: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -645.412899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.412899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.709343 (E_RNA) where: Base-Base interactions energy: -453.545 where: short stacking energy: -196.090 Base-Backbone interact. energy: -1.159 local terms energy: -191.005421 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -50.579 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: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -632.608230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.608230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.646320 (E_RNA) where: Base-Base interactions energy: -443.160 where: short stacking energy: -177.706 Base-Backbone interact. energy: -1.081 local terms energy: -188.405559 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -40.160 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: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -577.943902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.943902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.405021 (E_RNA) where: Base-Base interactions energy: -393.076 where: short stacking energy: -179.732 Base-Backbone interact. energy: -0.186 local terms energy: -185.143601 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -516.219678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.219678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.115949 (E_RNA) where: Base-Base interactions energy: -353.727 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.183 local terms energy: -172.205781 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 9.896 (S_DIST_RNA) chem. 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: -530.282149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.282149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.287695 (E_RNA) where: Base-Base interactions energy: -375.271 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.597 local terms energy: -154.420308 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -445.123104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.123104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.152711 (E_RNA) where: Base-Base interactions energy: -282.966 where: short stacking energy: -128.681 Base-Backbone interact. energy: -0.381 local terms energy: -161.805731 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -34.624 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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -388.420015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.420015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.998512 (E_RNA) where: Base-Base interactions energy: -238.817 where: short stacking energy: -124.215 Base-Backbone interact. energy: 0.586 local terms energy: -150.767537 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -375.359421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.359421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.079733 (E_RNA) where: Base-Base interactions energy: -226.437 where: short stacking energy: -104.716 Base-Backbone interact. energy: -0.464 local terms energy: -149.179350 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -20.838 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -307.304144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.304144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.236065 (E_RNA) where: Base-Base interactions energy: -192.149 where: short stacking energy: -97.003 Base-Backbone interact. energy: -0.579 local terms energy: -115.507699 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -683.192629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.192629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.328196 (E_RNA) where: Base-Base interactions energy: -478.153 where: short stacking energy: -198.288 Base-Backbone interact. energy: -0.375 local terms energy: -204.800313 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -648.125769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.125769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.172353 (E_RNA) where: Base-Base interactions energy: -448.762 where: short stacking energy: -187.007 Base-Backbone interact. energy: -2.257 local terms energy: -197.152800 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -657.271545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.271545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.813893 (E_RNA) where: Base-Base interactions energy: -460.899 where: short stacking energy: -193.571 Base-Backbone interact. energy: -0.830 local terms energy: -196.084670 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -55.424 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: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -559.284153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.503980 (E_RNA) where: Base-Base interactions energy: -370.602 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.151 local terms energy: -188.751431 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -559.663405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.663405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.154653 (E_RNA) where: Base-Base interactions energy: -382.893 where: short stacking energy: -133.274 Base-Backbone interact. energy: -1.709 local terms energy: -175.552880 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -499.051783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.051783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.953295 (E_RNA) where: Base-Base interactions energy: -327.880 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.465 local terms energy: -180.607929 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 9.902 (S_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: 452 Temperature: 1.200000 Total energy: -423.488762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.488762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.644760 (E_RNA) where: Base-Base interactions energy: -278.922 where: short stacking energy: -141.298 Base-Backbone interact. energy: -0.166 local terms energy: -144.557225 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -33.604 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: 452 Temperature: 1.250000 Total energy: -364.082532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.082532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.235772 (E_RNA) where: Base-Base interactions energy: -224.045 where: short stacking energy: -105.047 Base-Backbone interact. energy: -0.302 local terms energy: -139.889056 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -390.876140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.876140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.192311 (E_RNA) where: Base-Base interactions energy: -237.975 where: short stacking energy: -110.416 Base-Backbone interact. energy: 0.134 local terms energy: -153.351189 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -345.323743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.323743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.604372 (E_RNA) where: Base-Base interactions energy: -212.917 where: short stacking energy: -106.160 Base-Backbone interact. energy: 0.709 local terms energy: -133.395930 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -692.189893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.189893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.199772 (E_RNA) where: Base-Base interactions energy: -479.709 where: short stacking energy: -199.084 Base-Backbone interact. energy: -1.031 local terms energy: -211.459668 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -683.068012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.068012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.290240 (E_RNA) where: Base-Base interactions energy: -484.811 where: short stacking energy: -211.620 Base-Backbone interact. energy: -1.040 local terms energy: -197.439610 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -622.072875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.072875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.169799 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -178.715 Base-Backbone interact. energy: -0.757 local terms energy: -191.611429 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -576.402077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.402077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968445 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -187.454 Base-Backbone interact. energy: -0.258 local terms energy: -202.652827 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -58.645 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: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -573.618372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.618372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.693093 (E_RNA) where: Base-Base interactions energy: -399.760 where: short stacking energy: -157.727 Base-Backbone interact. energy: -1.364 local terms energy: -172.569524 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -42.901 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: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -511.139192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.139192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.099469 (E_RNA) where: Base-Base interactions energy: -343.652 where: short stacking energy: -147.793 Base-Backbone interact. energy: -0.192 local terms energy: -178.255629 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 10.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -434.166358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.166358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.223558 (E_RNA) where: Base-Base interactions energy: -285.497 where: short stacking energy: -130.584 Base-Backbone interact. energy: 2.336 local terms energy: -151.062721 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -30.291 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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -392.227984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.227984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.292078 (E_RNA) where: Base-Base interactions energy: -232.857 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.660 local terms energy: -159.775190 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -351.689287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.689287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.787037 (E_RNA) where: Base-Base interactions energy: -219.011 where: short stacking energy: -100.241 Base-Backbone interact. energy: 1.844 local terms energy: -134.620359 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -323.540519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.540519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.632432 (E_RNA) where: Base-Base interactions energy: -185.354 where: short stacking energy: -94.472 Base-Backbone interact. energy: 0.733 local terms energy: -139.012017 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -14.217 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: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -675.745914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.745914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.820546 (E_RNA) where: Base-Base interactions energy: -469.228 where: short stacking energy: -209.127 Base-Backbone interact. energy: -0.445 local terms energy: -206.148380 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -53.319 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: 454 Temperature: 0.950000 Total energy: -666.049003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.049003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.049003 (E_RNA) where: Base-Base interactions energy: -462.442 where: short stacking energy: -189.081 Base-Backbone interact. energy: -0.506 local terms energy: -203.100871 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -51.060 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: 454 Temperature: 1.000000 Total energy: -598.311721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.311721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.247882 (E_RNA) where: Base-Base interactions energy: -396.332 where: short stacking energy: -180.322 Base-Backbone interact. energy: -0.121 local terms energy: -202.794825 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -615.379304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.379304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.520956 (E_RNA) where: Base-Base interactions energy: -437.080 where: short stacking energy: -181.482 Base-Backbone interact. energy: -0.979 local terms energy: -177.461934 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -43.812 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: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -560.958332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.958332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.620557 (E_RNA) where: Base-Base interactions energy: -400.983 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.803 local terms energy: -159.834491 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -539.444164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.444164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.574963 (E_RNA) where: Base-Base interactions energy: -381.882 where: short stacking energy: -165.765 Base-Backbone interact. energy: 0.420 local terms energy: -166.112798 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 8.131 (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: 454 Temperature: 1.200000 Total energy: -394.918001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.918001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.555547 (E_RNA) where: Base-Base interactions energy: -244.827 where: short stacking energy: -111.530 Base-Backbone interact. energy: -0.399 local terms energy: -150.329637 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -428.430189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.430189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.704936 (E_RNA) where: Base-Base interactions energy: -282.062 where: short stacking energy: -133.902 Base-Backbone interact. energy: 0.942 local terms energy: -147.584991 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -349.348546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.348546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.448100 (E_RNA) where: Base-Base interactions energy: -213.359 where: short stacking energy: -94.614 Base-Backbone interact. energy: -0.611 local terms energy: -135.478712 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -16.892 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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -337.448459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.448459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.542726 (E_RNA) where: Base-Base interactions energy: -206.730 where: short stacking energy: -106.118 Base-Backbone interact. energy: -0.778 local terms energy: -130.034335 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -18.048 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: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -689.991378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.991378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.183151 (E_RNA) where: Base-Base interactions energy: -476.233 where: short stacking energy: -206.979 Base-Backbone interact. energy: -0.871 local terms energy: -213.079274 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -53.478 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: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -672.644518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.644518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.784881 (E_RNA) where: Base-Base interactions energy: -476.235 where: short stacking energy: -202.498 Base-Backbone interact. energy: -1.117 local terms energy: -195.432836 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -53.917 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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -609.357207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.357207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.428630 (E_RNA) where: Base-Base interactions energy: -411.563 where: short stacking energy: -201.646 Base-Backbone interact. energy: -0.540 local terms energy: -198.324903 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -59.630 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -616.512568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.512568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.637272 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -191.421 Base-Backbone interact. energy: -0.298 local terms energy: -177.124379 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -52.818 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: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -563.522255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.522255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.993944 (E_RNA) where: Base-Base interactions energy: -385.143 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.719 local terms energy: -178.131533 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -559.306206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.306206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.378468 (E_RNA) where: Base-Base interactions energy: -389.928 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.344 local terms energy: -179.106368 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -400.868045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.868045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.501305 (E_RNA) where: Base-Base interactions energy: -244.528 where: short stacking energy: -106.129 Base-Backbone interact. energy: -0.343 local terms energy: -156.629940 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -423.797165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.797165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.192406 (E_RNA) where: Base-Base interactions energy: -274.992 where: short stacking energy: -116.214 Base-Backbone interact. energy: -0.905 local terms energy: -149.296078 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -393.848869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.848869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.048797 (E_RNA) where: Base-Base interactions energy: -238.559 where: short stacking energy: -115.579 Base-Backbone interact. energy: 1.287 local terms energy: -156.777184 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -26.284 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: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -345.028916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.028916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.302580 (E_RNA) where: Base-Base interactions energy: -203.781 where: short stacking energy: -108.702 Base-Backbone interact. energy: -0.501 local terms energy: -141.020396 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -676.936392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.936392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.152078 (E_RNA) where: Base-Base interactions energy: -472.533 where: short stacking energy: -207.046 Base-Backbone interact. energy: -0.663 local terms energy: -203.956085 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -52.937 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -655.167936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.167936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.261068 (E_RNA) where: Base-Base interactions energy: -453.919 where: short stacking energy: -197.674 Base-Backbone interact. energy: 0.290 local terms energy: -201.631676 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -632.543512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.543512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.605529 (E_RNA) where: Base-Base interactions energy: -441.723 where: short stacking energy: -191.579 Base-Backbone interact. energy: 0.462 local terms energy: -191.343797 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -575.082156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.082156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.538436 (E_RNA) where: Base-Base interactions energy: -377.763 where: short stacking energy: -176.609 Base-Backbone interact. energy: -0.529 local terms energy: -197.246311 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -50.351 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: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -589.257988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.257988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.268809 (E_RNA) where: Base-Base interactions energy: -416.856 where: short stacking energy: -179.459 Base-Backbone interact. energy: 0.567 local terms energy: -182.979737 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 10.011 (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: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -525.381242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.381242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.637314 (E_RNA) where: Base-Base interactions energy: -345.867 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.564 local terms energy: -179.205862 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -382.607281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.607281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.607281 (E_RNA) where: Base-Base interactions energy: -244.687 where: short stacking energy: -113.431 Base-Backbone interact. energy: -0.378 local terms energy: -137.541999 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -417.623496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.623496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.831517 (E_RNA) where: Base-Base interactions energy: -253.744 where: short stacking energy: -130.395 Base-Backbone interact. energy: 0.923 local terms energy: -165.011046 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -32.474 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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -414.246092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.246092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.452825 (E_RNA) where: Base-Base interactions energy: -267.270 where: short stacking energy: -126.804 Base-Backbone interact. energy: -0.212 local terms energy: -146.970103 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -347.218049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.218049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.087265 (E_RNA) where: Base-Base interactions energy: -219.263 where: short stacking energy: -107.970 Base-Backbone interact. energy: 1.122 local terms energy: -129.946234 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -21.135 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: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -688.923819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.923819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.943193 (E_RNA) where: Base-Base interactions energy: -481.454 where: short stacking energy: -198.756 Base-Backbone interact. energy: -0.294 local terms energy: -207.195403 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -53.632 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: 457 Temperature: 0.950000 Total energy: -668.753151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.753151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.892648 (E_RNA) where: Base-Base interactions energy: -469.608 where: short stacking energy: -192.392 Base-Backbone interact. energy: 1.004 local terms energy: -200.287786 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -55.192 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: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -640.150185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.150185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.371452 (E_RNA) where: Base-Base interactions energy: -440.628 where: short stacking energy: -197.552 Base-Backbone interact. energy: 1.270 local terms energy: -201.012498 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -570.266332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.266332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.624349 (E_RNA) where: Base-Base interactions energy: -387.974 where: short stacking energy: -177.546 Base-Backbone interact. energy: -0.131 local terms energy: -191.519891 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -55.135 Dist. restrs. and SS energy: 9.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -529.639056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.639056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.178340 (E_RNA) where: Base-Base interactions energy: -349.871 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.139 local terms energy: -180.167856 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -42.996 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: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -431.174998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.174998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.290910 (E_RNA) where: Base-Base interactions energy: -268.202 where: short stacking energy: -129.507 Base-Backbone interact. energy: -0.437 local terms energy: -162.651912 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -24.214 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: 457 Temperature: 1.200000 Total energy: -506.072975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.072975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.126518 (E_RNA) where: Base-Base interactions energy: -339.098 where: short stacking energy: -126.379 Base-Backbone interact. energy: -0.726 local terms energy: -166.302776 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -436.022804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.022804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.572975 (E_RNA) where: Base-Base interactions energy: -293.276 where: short stacking energy: -142.884 Base-Backbone interact. energy: -0.315 local terms energy: -142.981846 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -32.100 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -364.357137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.357137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.785386 (E_RNA) where: Base-Base interactions energy: -229.748 where: short stacking energy: -111.238 Base-Backbone interact. energy: 1.748 local terms energy: -136.785005 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -23.920 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: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -338.904493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.904493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.979773 (E_RNA) where: Base-Base interactions energy: -206.179 where: short stacking energy: -102.570 Base-Backbone interact. energy: 0.520 local terms energy: -133.321541 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -19.648 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: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -684.199179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.199179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.411756 (E_RNA) where: Base-Base interactions energy: -472.039 where: short stacking energy: -203.269 Base-Backbone interact. energy: -0.160 local terms energy: -212.212594 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -682.344445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.344445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.651937 (E_RNA) where: Base-Base interactions energy: -472.507 where: short stacking energy: -203.287 Base-Backbone interact. energy: -0.581 local terms energy: -209.563546 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -57.506 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -625.147656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.147656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.300789 (E_RNA) where: Base-Base interactions energy: -443.208 where: short stacking energy: -189.416 Base-Backbone interact. energy: -0.965 local terms energy: -181.128189 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.419 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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -565.334070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.334070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.315380 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -181.790 Base-Backbone interact. energy: 0.114 local terms energy: -190.610583 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 9.981 (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: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -515.102950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.102950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.349058 (E_RNA) where: Base-Base interactions energy: -334.706 where: short stacking energy: -146.410 Base-Backbone interact. energy: -1.202 local terms energy: -179.440910 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.157 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: 458 Temperature: 1.150000 Total energy: -437.608721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.608721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.825648 (E_RNA) where: Base-Base interactions energy: -273.179 where: short stacking energy: -134.144 Base-Backbone interact. energy: -0.464 local terms energy: -164.182619 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -437.433979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.433979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.829840 (E_RNA) where: Base-Base interactions energy: -267.347 where: short stacking energy: -132.505 Base-Backbone interact. energy: 3.145 local terms energy: -173.628108 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -438.794831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.794831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.830500 (E_RNA) where: Base-Base interactions energy: -295.451 where: short stacking energy: -118.471 Base-Backbone interact. energy: 0.487 local terms energy: -143.866601 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -19.819 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: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -372.592984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.592984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.921933 (E_RNA) where: Base-Base interactions energy: -241.575 where: short stacking energy: -104.873 Base-Backbone interact. energy: 0.235 local terms energy: -131.582649 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -367.540787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.540787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.547273 (E_RNA) where: Base-Base interactions energy: -236.920 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.635 local terms energy: -129.992430 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -669.272241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.272241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.337624 (E_RNA) where: Base-Base interactions energy: -462.551 where: short stacking energy: -193.108 Base-Backbone interact. energy: 0.134 local terms energy: -206.920695 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -681.591417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.591417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.662265 (E_RNA) where: Base-Base interactions energy: -476.611 where: short stacking energy: -203.493 Base-Backbone interact. energy: -0.565 local terms energy: -204.486830 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -53.613 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -648.958061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.958061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.108420 (E_RNA) where: Base-Base interactions energy: -455.614 where: short stacking energy: -198.550 Base-Backbone interact. energy: -1.596 local terms energy: -191.898566 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -46.231 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: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -585.006383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.006383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.870319 (E_RNA) where: Base-Base interactions energy: -400.231 where: short stacking energy: -197.167 Base-Backbone interact. energy: -0.247 local terms energy: -194.392709 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -60.183 Dist. restrs. and SS energy: 9.864 (S_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: -566.420518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.420518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.777194 (E_RNA) where: Base-Base interactions energy: -383.807 where: short stacking energy: -188.758 Base-Backbone interact. energy: -0.054 local terms energy: -182.916180 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -58.245 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: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -483.102421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.102421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.283337 (E_RNA) where: Base-Base interactions energy: -315.837 where: short stacking energy: -146.795 Base-Backbone interact. energy: -2.503 local terms energy: -164.942843 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -31.093 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: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -430.056701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.056701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.275471 (E_RNA) where: Base-Base interactions energy: -269.730 where: short stacking energy: -113.586 Base-Backbone interact. energy: -0.184 local terms energy: -160.360582 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -417.750108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.750108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.435654 (E_RNA) where: Base-Base interactions energy: -294.641 where: short stacking energy: -117.161 Base-Backbone interact. energy: 0.615 local terms energy: -126.409783 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -374.485059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.485059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.506603 (E_RNA) where: Base-Base interactions energy: -234.080 where: short stacking energy: -108.758 Base-Backbone interact. energy: -0.062 local terms energy: -140.364939 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -16.865 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: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -335.274964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.274964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.425799 (E_RNA) where: Base-Base interactions energy: -208.160 where: short stacking energy: -92.211 Base-Backbone interact. energy: 0.199 local terms energy: -127.464420 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -683.674907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.674907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.827209 (E_RNA) where: Base-Base interactions energy: -472.200 where: short stacking energy: -201.686 Base-Backbone interact. energy: 1.245 local terms energy: -212.872190 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -57.861 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: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -661.256368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.256368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.297735 (E_RNA) where: Base-Base interactions energy: -455.138 where: short stacking energy: -175.852 Base-Backbone interact. energy: -1.501 local terms energy: -204.658410 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -635.892875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.892875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.209464 (E_RNA) where: Base-Base interactions energy: -430.174 where: short stacking energy: -187.474 Base-Backbone interact. energy: -0.557 local terms energy: -205.478007 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -48.694 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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -567.984369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.984369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348541 (E_RNA) where: Base-Base interactions energy: -392.429 where: short stacking energy: -189.043 Base-Backbone interact. energy: -0.193 local terms energy: -184.726481 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -54.794 Dist. restrs. and SS energy: 9.364 (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: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -546.821347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.821347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.739860 (E_RNA) where: Base-Base interactions energy: -354.693 where: short stacking energy: -181.515 Base-Backbone interact. energy: -0.125 local terms energy: -192.921664 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -458.961747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.961747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.613656 (E_RNA) where: Base-Base interactions energy: -304.182 where: short stacking energy: -134.140 Base-Backbone interact. energy: 0.638 local terms energy: -156.070025 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -419.562375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.562375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.612865 (E_RNA) where: Base-Base interactions energy: -284.305 where: short stacking energy: -117.056 Base-Backbone interact. energy: -0.622 local terms energy: -134.685934 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -23.500 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: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -381.242548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.242548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.706894 (E_RNA) where: Base-Base interactions energy: -232.605 where: short stacking energy: -108.314 Base-Backbone interact. energy: -0.219 local terms energy: -148.882886 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -21.518 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: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -351.436954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.436954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.619095 (E_RNA) where: Base-Base interactions energy: -208.879 where: short stacking energy: -109.701 Base-Backbone interact. energy: -0.648 local terms energy: -142.092206 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -321.265467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.265467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.542091 (E_RNA) where: Base-Base interactions energy: -204.221 where: short stacking energy: -113.721 Base-Backbone interact. energy: 0.507 local terms energy: -117.828481 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -12.066 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: 461 Temperature: 0.900000 Total energy: -680.453238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.453238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.216064 (E_RNA) where: Base-Base interactions energy: -479.896 where: short stacking energy: -208.606 Base-Backbone interact. energy: -1.120 local terms energy: -200.199551 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -638.734103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.734103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.033597 (E_RNA) where: Base-Base interactions energy: -442.685 where: short stacking energy: -177.889 Base-Backbone interact. energy: -0.315 local terms energy: -196.033597 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -648.045743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.045743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.065891 (E_RNA) where: Base-Base interactions energy: -453.667 where: short stacking energy: -183.438 Base-Backbone interact. energy: -2.165 local terms energy: -192.233675 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -49.798 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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -594.074965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.074965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.820811 (E_RNA) where: Base-Base interactions energy: -394.221 where: short stacking energy: -193.408 Base-Backbone interact. energy: -0.405 local terms energy: -209.194722 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 9.746 (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: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -552.561171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.561171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.665010 (E_RNA) where: Base-Base interactions energy: -365.048 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.320 local terms energy: -187.297518 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -462.877336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.877336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.397236 (E_RNA) where: Base-Base interactions energy: -303.853 where: short stacking energy: -134.947 Base-Backbone interact. energy: 0.490 local terms energy: -160.033926 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -31.045 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: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -432.740826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.740826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.833486 (E_RNA) where: Base-Base interactions energy: -280.655 where: short stacking energy: -128.057 Base-Backbone interact. energy: -0.449 local terms energy: -151.729783 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -22.385 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: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -388.923239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.923239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.963269 (E_RNA) where: Base-Base interactions energy: -235.746 where: short stacking energy: -106.912 Base-Backbone interact. energy: -1.045 local terms energy: -152.171949 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -18.511 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: 461 Temperature: 1.300000 Total energy: -358.079867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.079867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.122508 (E_RNA) where: Base-Base interactions energy: -218.480 where: short stacking energy: -111.601 Base-Backbone interact. energy: -0.386 local terms energy: -139.256517 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -336.848659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.848659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.494838 (E_RNA) where: Base-Base interactions energy: -204.334 where: short stacking energy: -108.150 Base-Backbone interact. energy: 6.004 local terms energy: -139.165228 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -16.485 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: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -655.417006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.417006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.745802 (E_RNA) where: Base-Base interactions energy: -450.951 where: short stacking energy: -191.403 Base-Backbone interact. energy: -0.138 local terms energy: -204.656946 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -46.763 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: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -669.598126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.598126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.802955 (E_RNA) where: Base-Base interactions energy: -473.826 where: short stacking energy: -191.798 Base-Backbone interact. energy: -0.673 local terms energy: -195.303828 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -665.390222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.390222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.558782 (E_RNA) where: Base-Base interactions energy: -476.434 where: short stacking energy: -184.337 Base-Backbone interact. energy: 1.929 local terms energy: -191.053809 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -590.501362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.501362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.257356 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -200.352 Base-Backbone interact. energy: 2.389 local terms energy: -205.237823 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -60.406 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -526.264064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.264064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.804513 (E_RNA) where: Base-Base interactions energy: -342.986 where: short stacking energy: -156.188 Base-Backbone interact. energy: 0.107 local terms energy: -183.924871 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -43.571 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: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -445.300763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.300763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.672078 (E_RNA) where: Base-Base interactions energy: -269.449 where: short stacking energy: -118.985 Base-Backbone interact. energy: -1.272 local terms energy: -174.951720 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -447.368687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.368687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.862343 (E_RNA) where: Base-Base interactions energy: -280.348 where: short stacking energy: -144.727 Base-Backbone interact. energy: -0.018 local terms energy: -167.495559 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -38.015 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: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -443.012575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.012575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.119840 (E_RNA) where: Base-Base interactions energy: -293.836 where: short stacking energy: -127.834 Base-Backbone interact. energy: 0.231 local terms energy: -149.515150 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -347.168809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.168809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.175454 (E_RNA) where: Base-Base interactions energy: -217.286 where: short stacking energy: -96.040 Base-Backbone interact. energy: 3.798 local terms energy: -133.687842 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -12.397 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -352.201558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.201558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.419358 (E_RNA) where: Base-Base interactions energy: -215.097 where: short stacking energy: -96.167 Base-Backbone interact. energy: -0.224 local terms energy: -137.098429 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -16.046 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: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -664.404074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.404074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.157900 (E_RNA) where: Base-Base interactions energy: -455.618 where: short stacking energy: -205.657 Base-Backbone interact. energy: -1.179 local terms energy: -208.361562 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -54.138 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -671.652277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.652277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.286386 (E_RNA) where: Base-Base interactions energy: -480.349 where: short stacking energy: -199.104 Base-Backbone interact. energy: -1.135 local terms energy: -190.802046 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -54.251 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -656.665063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.665063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.930550 (E_RNA) where: Base-Base interactions energy: -460.488 where: short stacking energy: -184.982 Base-Backbone interact. energy: -0.458 local terms energy: -195.984524 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -602.647617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.647617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.914749 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -195.428 Base-Backbone interact. energy: -0.544 local terms energy: -212.271902 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -58.053 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -551.042797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.042797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.042797 (E_RNA) where: Base-Base interactions energy: -364.713 where: short stacking energy: -189.448 Base-Backbone interact. energy: -0.245 local terms energy: -186.085174 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -53.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -487.922373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.922373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.020734 (E_RNA) where: Base-Base interactions energy: -319.778 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.173 local terms energy: -168.069746 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -42.567 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: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -447.282372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.282372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.511616 (E_RNA) where: Base-Base interactions energy: -286.145 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.420 local terms energy: -160.946970 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -29.829 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: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -443.632863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.632863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.730323 (E_RNA) where: Base-Base interactions energy: -285.206 where: short stacking energy: -124.769 Base-Backbone interact. energy: -0.132 local terms energy: -158.392313 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -394.021177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.021177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.172800 (E_RNA) where: Base-Base interactions energy: -251.490 where: short stacking energy: -119.315 Base-Backbone interact. energy: 0.587 local terms energy: -143.270239 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -25.255 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: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -344.367605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.367605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.543158 (E_RNA) where: Base-Base interactions energy: -209.117 where: short stacking energy: -96.227 Base-Backbone interact. energy: -1.342 local terms energy: -134.083461 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -11.461 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -689.765575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.765575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.920901 (E_RNA) where: Base-Base interactions energy: -481.308 where: short stacking energy: -207.945 Base-Backbone interact. energy: 0.536 local terms energy: -209.149610 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -56.900 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: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -651.244297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.244297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.391160 (E_RNA) where: Base-Base interactions energy: -465.075 where: short stacking energy: -193.498 Base-Backbone interact. energy: -1.669 local terms energy: -184.647876 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -48.915 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: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -664.147275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.147275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.276243 (E_RNA) where: Base-Base interactions energy: -465.322 where: short stacking energy: -190.817 Base-Backbone interact. energy: -1.332 local terms energy: -197.622383 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -573.916696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.916696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.525505 (E_RNA) where: Base-Base interactions energy: -391.784 where: short stacking energy: -181.526 Base-Backbone interact. energy: 0.358 local terms energy: -193.099629 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 10.609 (S_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: 464 Temperature: 1.100000 Total energy: -550.757038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.757038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.101882 (E_RNA) where: Base-Base interactions energy: -357.705 where: short stacking energy: -182.067 Base-Backbone interact. energy: 0.815 local terms energy: -194.211620 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -53.916 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -494.094198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.094198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.163925 (E_RNA) where: Base-Base interactions energy: -321.765 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.478 local terms energy: -171.920754 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -39.714 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: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -447.951373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.951373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.064136 (E_RNA) where: Base-Base interactions energy: -283.609 where: short stacking energy: -131.291 Base-Backbone interact. energy: 0.703 local terms energy: -165.158518 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -29.283 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: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -430.790032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.790032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.109309 (E_RNA) where: Base-Base interactions energy: -266.916 where: short stacking energy: -129.214 Base-Backbone interact. energy: 2.613 local terms energy: -166.805862 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -34.926 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: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -359.877927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.877927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.093953 (E_RNA) where: Base-Base interactions energy: -226.168 where: short stacking energy: -99.873 Base-Backbone interact. energy: 1.395 local terms energy: -135.320570 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -16.341 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: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -338.877303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.877303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.093262 (E_RNA) where: Base-Base interactions energy: -217.330 where: short stacking energy: -99.569 Base-Backbone interact. energy: -2.411 local terms energy: -119.352764 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -686.445635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.445635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.618765 (E_RNA) where: Base-Base interactions energy: -490.906 where: short stacking energy: -205.259 Base-Backbone interact. energy: -0.691 local terms energy: -195.021397 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -666.480914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.480914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.529516 (E_RNA) where: Base-Base interactions energy: -463.163 where: short stacking energy: -199.912 Base-Backbone interact. energy: -1.823 local terms energy: -201.543569 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -52.365 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: 465 Temperature: 1.000000 Total energy: -640.327821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.327821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.904575 (E_RNA) where: Base-Base interactions energy: -454.298 where: short stacking energy: -186.855 Base-Backbone interact. energy: -2.325 local terms energy: -184.281704 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -564.904037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.904037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.621447 (E_RNA) where: Base-Base interactions energy: -381.165 where: short stacking energy: -177.798 Base-Backbone interact. energy: -0.138 local terms energy: -193.318501 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 9.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -572.335887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.335887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.390710 (E_RNA) where: Base-Base interactions energy: -396.413 where: short stacking energy: -174.363 Base-Backbone interact. energy: -1.858 local terms energy: -174.120151 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -47.881 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: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -439.825792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.825792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.045393 (E_RNA) where: Base-Base interactions energy: -290.385 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.135 local terms energy: -149.525693 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -26.852 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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -461.473769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.473769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.641529 (E_RNA) where: Base-Base interactions energy: -300.858 where: short stacking energy: -154.848 Base-Backbone interact. energy: 0.048 local terms energy: -160.831106 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -457.962184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.962184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.188956 (E_RNA) where: Base-Base interactions energy: -294.194 where: short stacking energy: -127.551 Base-Backbone interact. energy: 2.084 local terms energy: -166.079634 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -334.197869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.197869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.516099 (E_RNA) where: Base-Base interactions energy: -221.854 where: short stacking energy: -106.319 Base-Backbone interact. energy: -0.784 local terms energy: -111.877957 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -20.417 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: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -328.913537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.913537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.010806 (E_RNA) where: Base-Base interactions energy: -191.039 where: short stacking energy: -88.577 Base-Backbone interact. energy: -0.978 local terms energy: -136.994254 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -683.195197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.195197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.513125 (E_RNA) where: Base-Base interactions energy: -487.409 where: short stacking energy: -199.262 Base-Backbone interact. energy: -1.060 local terms energy: -195.044289 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -54.103 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: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -652.361173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.361173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.426024 (E_RNA) where: Base-Base interactions energy: -452.886 where: short stacking energy: -189.326 Base-Backbone interact. energy: -1.772 local terms energy: -197.767295 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -662.630887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.630887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.199143 (E_RNA) where: Base-Base interactions energy: -455.235 where: short stacking energy: -203.928 Base-Backbone interact. energy: -1.014 local terms energy: -206.950225 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -577.231746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.231746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.919143 (E_RNA) where: Base-Base interactions energy: -394.398 where: short stacking energy: -197.645 Base-Backbone interact. energy: -0.150 local terms energy: -193.371473 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -57.627 Dist. restrs. and SS energy: 10.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -568.783932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.783932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.944341 (E_RNA) where: Base-Base interactions energy: -372.264 where: short stacking energy: -179.398 Base-Backbone interact. energy: -0.120 local terms energy: -196.560347 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -52.545 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: 466 Temperature: 1.150000 Total energy: -458.267787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.267787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.354864 (E_RNA) where: Base-Base interactions energy: -297.646 where: short stacking energy: -138.084 Base-Backbone interact. energy: -0.984 local terms energy: -159.724458 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -477.141674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.141674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.777801 (E_RNA) where: Base-Base interactions energy: -316.542 where: short stacking energy: -151.611 Base-Backbone interact. energy: -0.751 local terms energy: -160.484701 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -43.766 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: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -419.149019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.149019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.266370 (E_RNA) where: Base-Base interactions energy: -268.984 where: short stacking energy: -136.923 Base-Backbone interact. energy: 0.050 local terms energy: -150.331869 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -29.484 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: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -355.535746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.535746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.639107 (E_RNA) where: Base-Base interactions energy: -222.683 where: short stacking energy: -110.838 Base-Backbone interact. energy: 0.369 local terms energy: -133.325016 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -367.021797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.021797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.661124 (E_RNA) where: Base-Base interactions energy: -228.154 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.540 local terms energy: -138.967311 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -25.965 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: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -681.612085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.612085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.673158 (E_RNA) where: Base-Base interactions energy: -478.254 where: short stacking energy: -202.451 Base-Backbone interact. energy: -0.599 local terms energy: -202.820137 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -52.901 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: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -657.392184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.392184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.648859 (E_RNA) where: Base-Base interactions energy: -450.657 where: short stacking energy: -195.736 Base-Backbone interact. energy: -1.304 local terms energy: -205.688029 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -54.696 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -641.990697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.990697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.221591 (E_RNA) where: Base-Base interactions energy: -442.126 where: short stacking energy: -188.371 Base-Backbone interact. energy: -1.206 local terms energy: -198.889338 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -571.721079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.721079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.787714 (E_RNA) where: Base-Base interactions energy: -387.204 where: short stacking energy: -192.358 Base-Backbone interact. energy: -0.318 local terms energy: -194.264909 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 10.067 (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: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -547.435962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.435962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.562381 (E_RNA) where: Base-Base interactions energy: -364.458 where: short stacking energy: -186.237 Base-Backbone interact. energy: 0.005 local terms energy: -183.108896 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -46.326 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: 467 Temperature: 1.150000 Total energy: -528.447537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.447537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.706923 (E_RNA) where: Base-Base interactions energy: -343.523 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.516 local terms energy: -184.667910 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -459.708458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.708458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.024926 (E_RNA) where: Base-Base interactions energy: -295.647 where: short stacking energy: -132.429 Base-Backbone interact. energy: 0.241 local terms energy: -164.619078 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -408.896602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.896602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.424605 (E_RNA) where: Base-Base interactions energy: -246.504 where: short stacking energy: -124.664 Base-Backbone interact. energy: -0.882 local terms energy: -162.038832 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -35.996 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: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -362.091036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.091036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.319654 (E_RNA) where: Base-Base interactions energy: -230.675 where: short stacking energy: -102.798 Base-Backbone interact. energy: -1.414 local terms energy: -130.230482 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -336.433404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.433404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.598566 (E_RNA) where: Base-Base interactions energy: -194.778 where: short stacking energy: -87.767 Base-Backbone interact. energy: 1.780 local terms energy: -143.600119 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -19.109 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -673.764571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.764571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.996635 (E_RNA) where: Base-Base interactions energy: -465.154 where: short stacking energy: -195.625 Base-Backbone interact. energy: -0.595 local terms energy: -208.247714 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -56.337 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: 468 Temperature: 0.950000 Total energy: -653.055703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.055703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.522462 (E_RNA) where: Base-Base interactions energy: -451.303 where: short stacking energy: -190.375 Base-Backbone interact. energy: 0.224 local terms energy: -202.443509 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -648.867692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.867692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.920949 (E_RNA) where: Base-Base interactions energy: -452.661 where: short stacking energy: -191.775 Base-Backbone interact. energy: 0.471 local terms energy: -196.730932 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -51.263 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: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -573.865254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.865254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.164609 (E_RNA) where: Base-Base interactions energy: -387.385 where: short stacking energy: -182.648 Base-Backbone interact. energy: -0.110 local terms energy: -195.669683 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -55.029 Dist. restrs. and SS energy: 9.299 (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: 468 Temperature: 1.100000 Total energy: -539.824381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.824381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.046027 (E_RNA) where: Base-Base interactions energy: -355.597 where: short stacking energy: -178.453 Base-Backbone interact. energy: -0.678 local terms energy: -183.771366 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -518.389755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.389755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.480499 (E_RNA) where: Base-Base interactions energy: -349.023 where: short stacking energy: -160.305 Base-Backbone interact. energy: 0.025 local terms energy: -169.482895 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -393.533282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.533282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.104385 (E_RNA) where: Base-Base interactions energy: -250.898 where: short stacking energy: -118.026 Base-Backbone interact. energy: -0.517 local terms energy: -142.689827 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -408.420268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.420268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.930325 (E_RNA) where: Base-Base interactions energy: -269.496 where: short stacking energy: -117.022 Base-Backbone interact. energy: -0.437 local terms energy: -138.997788 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -22.424 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: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -354.617201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.617201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.774924 (E_RNA) where: Base-Base interactions energy: -201.777 where: short stacking energy: -97.775 Base-Backbone interact. energy: -1.160 local terms energy: -151.837473 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -14.602 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: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -324.465276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.465276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.618968 (E_RNA) where: Base-Base interactions energy: -187.847 where: short stacking energy: -92.490 Base-Backbone interact. energy: 1.425 local terms energy: -138.196406 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -674.036418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.036418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.704931 (E_RNA) where: Base-Base interactions energy: -456.971 where: short stacking energy: -199.829 Base-Backbone interact. energy: -1.112 local terms energy: -216.621707 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -54.050 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: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -646.370138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.370138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.497926 (E_RNA) where: Base-Base interactions energy: -437.451 where: short stacking energy: -182.482 Base-Backbone interact. energy: -1.379 local terms energy: -207.667696 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -51.311 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: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -650.868228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.868228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.048788 (E_RNA) where: Base-Base interactions energy: -452.476 where: short stacking energy: -189.258 Base-Backbone interact. energy: -0.884 local terms energy: -197.689150 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -52.070 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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -567.556423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.556423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.752305 (E_RNA) where: Base-Base interactions energy: -372.622 where: short stacking energy: -189.728 Base-Backbone interact. energy: -0.067 local terms energy: -204.063607 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -57.158 Dist. restrs. and SS energy: 9.196 (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: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -558.529727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.529727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.770047 (E_RNA) where: Base-Base interactions energy: -367.589 where: short stacking energy: -179.619 Base-Backbone interact. energy: 1.471 local terms energy: -192.652548 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -56.356 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -519.809951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.809951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.817624 (E_RNA) where: Base-Base interactions energy: -343.121 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.733 local terms energy: -175.964257 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -433.470517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.470517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.803053 (E_RNA) where: Base-Base interactions energy: -280.950 where: short stacking energy: -141.277 Base-Backbone interact. energy: -0.568 local terms energy: -152.285171 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -412.574881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.574881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.608544 (E_RNA) where: Base-Base interactions energy: -273.494 where: short stacking energy: -125.590 Base-Backbone interact. energy: -0.296 local terms energy: -138.818308 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -22.107 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: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -338.692364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.692364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.761376 (E_RNA) where: Base-Base interactions energy: -206.120 where: short stacking energy: -106.016 Base-Backbone interact. energy: 0.211 local terms energy: -132.852354 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -379.344026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.344026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.602344 (E_RNA) where: Base-Base interactions energy: -246.667 where: short stacking energy: -119.722 Base-Backbone interact. energy: 2.010 local terms energy: -134.945638 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -671.481646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.481646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.695409 (E_RNA) where: Base-Base interactions energy: -463.183 where: short stacking energy: -196.755 Base-Backbone interact. energy: -1.397 local terms energy: -207.116133 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -655.097897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.097897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.255498 (E_RNA) where: Base-Base interactions energy: -456.562 where: short stacking energy: -196.542 Base-Backbone interact. energy: -1.286 local terms energy: -197.406800 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -47.223 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: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -654.480766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.480766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.697234 (E_RNA) where: Base-Base interactions energy: -455.971 where: short stacking energy: -200.571 Base-Backbone interact. energy: -1.042 local terms energy: -197.683918 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -579.268457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.268457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.049021 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -193.817 Base-Backbone interact. energy: -0.318 local terms energy: -197.456842 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -62.680 Dist. restrs. and SS energy: 10.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -557.279819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.279819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.414671 (E_RNA) where: Base-Base interactions energy: -357.427 where: short stacking energy: -177.084 Base-Backbone interact. energy: -0.054 local terms energy: -199.933707 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -57.469 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -493.319287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.319287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.562880 (E_RNA) where: Base-Base interactions energy: -312.456 where: short stacking energy: -154.474 Base-Backbone interact. energy: 0.068 local terms energy: -181.175081 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -452.161671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.161671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.163129 (E_RNA) where: Base-Base interactions energy: -301.691 where: short stacking energy: -133.250 Base-Backbone interact. energy: 2.211 local terms energy: -152.683063 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -40.163 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -426.385148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.385148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.583437 (E_RNA) where: Base-Base interactions energy: -279.888 where: short stacking energy: -115.235 Base-Backbone interact. energy: -0.899 local terms energy: -145.796179 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -14.955 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: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -364.552527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.552527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.691561 (E_RNA) where: Base-Base interactions energy: -224.332 where: short stacking energy: -111.443 Base-Backbone interact. energy: 0.983 local terms energy: -141.341599 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -325.718636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.718636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.589254 (E_RNA) where: Base-Base interactions energy: -191.882 where: short stacking energy: -85.903 Base-Backbone interact. energy: 0.773 local terms energy: -135.481048 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -676.977242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.977242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.084514 (E_RNA) where: Base-Base interactions energy: -461.074 where: short stacking energy: -197.890 Base-Backbone interact. energy: -1.150 local terms energy: -214.860639 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -52.842 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: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -656.881506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.881506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.394212 (E_RNA) where: Base-Base interactions energy: -456.056 where: short stacking energy: -197.108 Base-Backbone interact. energy: -0.813 local terms energy: -200.525119 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -638.667893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.667893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.706799 (E_RNA) where: Base-Base interactions energy: -446.333 where: short stacking energy: -197.294 Base-Backbone interact. energy: -0.609 local terms energy: -191.764831 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -53.209 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: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -577.432189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.432189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.988449 (E_RNA) where: Base-Base interactions energy: -379.882 where: short stacking energy: -183.223 Base-Backbone interact. energy: -0.806 local terms energy: -206.301262 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -58.230 Dist. restrs. and SS energy: 9.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -563.896609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.896609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967899 (E_RNA) where: Base-Base interactions energy: -370.849 where: short stacking energy: -182.106 Base-Backbone interact. energy: -0.260 local terms energy: -192.858899 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -451.779377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.779377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.072166 (E_RNA) where: Base-Base interactions energy: -283.998 where: short stacking energy: -139.129 Base-Backbone interact. energy: 2.229 local terms energy: -170.303592 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -492.287443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.287443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.468144 (E_RNA) where: Base-Base interactions energy: -309.841 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.215 local terms energy: -182.412212 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -41.171 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: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -423.638861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.638861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.749888 (E_RNA) where: Base-Base interactions energy: -288.629 where: short stacking energy: -123.661 Base-Backbone interact. energy: -0.002 local terms energy: -135.119035 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -14.534 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: 471 Temperature: 1.300000 Total energy: -367.523932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.523932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.758987 (E_RNA) where: Base-Base interactions energy: -215.400 where: short stacking energy: -111.470 Base-Backbone interact. energy: 0.496 local terms energy: -152.854384 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -27.019 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: 471 Temperature: 1.350000 Total energy: -357.763120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.763120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.021568 (E_RNA) where: Base-Base interactions energy: -218.536 where: short stacking energy: -94.598 Base-Backbone interact. energy: -0.878 local terms energy: -138.607456 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -679.678432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.678432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.038394 (E_RNA) where: Base-Base interactions energy: -491.195 where: short stacking energy: -201.191 Base-Backbone interact. energy: -0.541 local terms energy: -188.302235 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -640.946165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.946165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.507841 (E_RNA) where: Base-Base interactions energy: -440.347 where: short stacking energy: -181.571 Base-Backbone interact. energy: 0.298 local terms energy: -201.458715 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -649.278597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.278597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.414633 (E_RNA) where: Base-Base interactions energy: -450.330 where: short stacking energy: -190.120 Base-Backbone interact. energy: 0.148 local terms energy: -199.232259 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -53.401 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -570.131875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.131875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.705458 (E_RNA) where: Base-Base interactions energy: -388.889 where: short stacking energy: -204.996 Base-Backbone interact. energy: 0.145 local terms energy: -190.961377 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -60.862 Dist. restrs. and SS energy: 9.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -556.979499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.979499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.043573 (E_RNA) where: Base-Base interactions energy: -355.810 where: short stacking energy: -180.722 Base-Backbone interact. energy: -0.043 local terms energy: -201.191222 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -56.682 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -449.726807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.726807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.955651 (E_RNA) where: Base-Base interactions energy: -289.987 where: short stacking energy: -137.057 Base-Backbone interact. energy: -0.188 local terms energy: -159.780726 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -33.587 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: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -486.741197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.741197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.927397 (E_RNA) where: Base-Base interactions energy: -318.996 where: short stacking energy: -141.641 Base-Backbone interact. energy: -0.317 local terms energy: -167.614121 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -43.581 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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -412.053766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.053766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.343668 (E_RNA) where: Base-Base interactions energy: -277.296 where: short stacking energy: -118.970 Base-Backbone interact. energy: -0.496 local terms energy: -134.551193 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -20.188 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: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -362.730704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.730704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.810564 (E_RNA) where: Base-Base interactions energy: -221.851 where: short stacking energy: -105.544 Base-Backbone interact. energy: -0.746 local terms energy: -140.213737 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -20.802 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: 472 Temperature: 1.350000 Total energy: -338.679781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.679781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.153426 (E_RNA) where: Base-Base interactions energy: -207.878 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.759 local terms energy: -130.516957 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -14.930 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: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -679.147589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.147589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.440701 (E_RNA) where: Base-Base interactions energy: -479.372 where: short stacking energy: -202.828 Base-Backbone interact. energy: -0.453 local terms energy: -199.615630 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -676.077007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.077007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.156896 (E_RNA) where: Base-Base interactions energy: -459.876 where: short stacking energy: -190.928 Base-Backbone interact. energy: -0.729 local terms energy: -215.552234 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -55.025 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -629.618771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.618771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.926286 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -174.575 Base-Backbone interact. energy: 1.757 local terms energy: -191.941020 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -581.909552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.909552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.939899 (E_RNA) where: Base-Base interactions energy: -384.202 where: short stacking energy: -208.617 Base-Backbone interact. energy: -0.338 local terms energy: -207.400589 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -60.588 Dist. restrs. and SS energy: 10.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -526.404421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.404421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.455475 (E_RNA) where: Base-Base interactions energy: -344.920 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.200 local terms energy: -181.336004 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -50.550 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: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -481.553848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.553848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.848500 (E_RNA) where: Base-Base interactions energy: -308.559 where: short stacking energy: -152.797 Base-Backbone interact. energy: 0.830 local terms energy: -174.120234 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -44.825 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: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -492.021182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.021182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.146675 (E_RNA) where: Base-Base interactions energy: -317.788 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.295 local terms energy: -174.063397 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -42.476 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: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -425.737990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.737990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.855276 (E_RNA) where: Base-Base interactions energy: -285.287 where: short stacking energy: -105.601 Base-Backbone interact. energy: -1.199 local terms energy: -139.369438 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -17.166 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: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -367.178360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.178360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.339691 (E_RNA) where: Base-Base interactions energy: -238.007 where: short stacking energy: -106.071 Base-Backbone interact. energy: -1.227 local terms energy: -128.105265 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -342.396065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.396065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.466668 (E_RNA) where: Base-Base interactions energy: -203.537 where: short stacking energy: -100.111 Base-Backbone interact. energy: 0.907 local terms energy: -139.837114 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -682.989225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.989225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.224352 (E_RNA) where: Base-Base interactions energy: -489.164 where: short stacking energy: -200.232 Base-Backbone interact. energy: 1.414 local terms energy: -195.473869 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -52.737 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: 474 Temperature: 0.950000 Total energy: -650.062231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.062231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.193042 (E_RNA) where: Base-Base interactions energy: -452.515 where: short stacking energy: -189.860 Base-Backbone interact. energy: -1.049 local terms energy: -196.628935 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -51.799 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: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -628.354118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.354118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.555168 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -190.034 Base-Backbone interact. energy: 2.377 local terms energy: -196.125525 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -568.963329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.963329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.484634 (E_RNA) where: Base-Base interactions energy: -367.827 where: short stacking energy: -182.717 Base-Backbone interact. energy: -0.662 local terms energy: -210.995429 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -63.598 Dist. restrs. and SS energy: 10.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -556.229712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.229712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.329096 (E_RNA) where: Base-Base interactions energy: -381.432 where: short stacking energy: -183.492 Base-Backbone interact. energy: 0.272 local terms energy: -175.169027 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -52.755 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: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -458.504595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.504595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.752505 (E_RNA) where: Base-Base interactions energy: -295.159 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.346 local terms energy: -163.246675 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -454.191946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.191946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.261983 (E_RNA) where: Base-Base interactions energy: -303.631 where: short stacking energy: -135.349 Base-Backbone interact. energy: -0.933 local terms energy: -149.697759 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -455.598981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.598981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.606389 (E_RNA) where: Base-Base interactions energy: -289.949 where: short stacking energy: -134.514 Base-Backbone interact. energy: 0.725 local terms energy: -167.383177 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -333.633225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.633225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.781767 (E_RNA) where: Base-Base interactions energy: -192.293 where: short stacking energy: -97.241 Base-Backbone interact. energy: 0.267 local terms energy: -141.755853 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -9.840 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: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -371.941393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.941393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.127508 (E_RNA) where: Base-Base interactions energy: -239.245 where: short stacking energy: -102.338 Base-Backbone interact. energy: -1.660 local terms energy: -131.221926 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -17.520 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: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -694.735171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.735171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.865734 (E_RNA) where: Base-Base interactions energy: -485.299 where: short stacking energy: -210.143 Base-Backbone interact. energy: -0.070 local terms energy: -209.496662 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -55.445 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -659.893305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.893305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.899969 (E_RNA) where: Base-Base interactions energy: -456.465 where: short stacking energy: -207.610 Base-Backbone interact. energy: -0.736 local terms energy: -202.698804 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -50.788 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: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -661.483387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.483387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.777456 (E_RNA) where: Base-Base interactions energy: -458.556 where: short stacking energy: -201.196 Base-Backbone interact. energy: -1.003 local terms energy: -202.218388 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -54.310 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -564.732205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.732205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.788511 (E_RNA) where: Base-Base interactions energy: -362.054 where: short stacking energy: -191.716 Base-Backbone interact. energy: -0.148 local terms energy: -202.586125 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -56.053 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: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -550.528517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.528517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.026196 (E_RNA) where: Base-Base interactions energy: -363.194 where: short stacking energy: -181.324 Base-Backbone interact. energy: -0.597 local terms energy: -196.235178 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: 9.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -475.010189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.010189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.090052 (E_RNA) where: Base-Base interactions energy: -297.078 where: short stacking energy: -147.968 Base-Backbone interact. energy: -0.115 local terms energy: -177.897718 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -446.981672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.981672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.992319 (E_RNA) where: Base-Base interactions energy: -294.155 where: short stacking energy: -115.855 Base-Backbone interact. energy: 1.458 local terms energy: -154.295845 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -20.439 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: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -430.284957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.284957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.442178 (E_RNA) where: Base-Base interactions energy: -283.477 where: short stacking energy: -129.312 Base-Backbone interact. energy: -0.548 local terms energy: -146.417171 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -29.897 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: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -407.100230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.100230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.634113 (E_RNA) where: Base-Base interactions energy: -280.712 where: short stacking energy: -126.848 Base-Backbone interact. energy: -0.103 local terms energy: -126.820054 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -25.618 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: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -352.437551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.437551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.471028 (E_RNA) where: Base-Base interactions energy: -210.180 where: short stacking energy: -99.464 Base-Backbone interact. energy: -0.481 local terms energy: -141.810454 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -677.195945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.195945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.497487 (E_RNA) where: Base-Base interactions energy: -474.259 where: short stacking energy: -192.205 Base-Backbone interact. energy: -0.190 local terms energy: -203.048346 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -51.707 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: 476 Temperature: 0.950000 Total energy: -643.077760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.077760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.219454 (E_RNA) where: Base-Base interactions energy: -445.442 where: short stacking energy: -191.093 Base-Backbone interact. energy: -1.577 local terms energy: -196.200156 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -47.641 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: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -660.921831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.921831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.992332 (E_RNA) where: Base-Base interactions energy: -455.083 where: short stacking energy: -194.656 Base-Backbone interact. energy: -0.633 local terms energy: -205.275832 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -575.380238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.380238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.729981 (E_RNA) where: Base-Base interactions energy: -371.653 where: short stacking energy: -177.633 Base-Backbone interact. energy: -1.570 local terms energy: -202.506526 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -560.108123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.108123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.815763 (E_RNA) where: Base-Base interactions energy: -379.819 where: short stacking energy: -184.895 Base-Backbone interact. energy: -0.443 local terms energy: -189.553901 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -58.752 Dist. restrs. and SS energy: 9.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -469.381474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.381474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.975286 (E_RNA) where: Base-Base interactions energy: -301.183 where: short stacking energy: -140.220 Base-Backbone interact. energy: -0.150 local terms energy: -169.643002 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -447.018040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.018040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.418734 (E_RNA) where: Base-Base interactions energy: -300.632 where: short stacking energy: -131.477 Base-Backbone interact. energy: 2.521 local terms energy: -149.307633 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -441.714231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.714231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.138286 (E_RNA) where: Base-Base interactions energy: -283.918 where: short stacking energy: -123.586 Base-Backbone interact. energy: 0.674 local terms energy: -158.894959 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -355.479427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.479427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.797524 (E_RNA) where: Base-Base interactions energy: -225.875 where: short stacking energy: -112.867 Base-Backbone interact. energy: -0.329 local terms energy: -129.593096 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -23.135 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: 476 Temperature: 1.350000 Total energy: -349.727936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.727936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.728833 (E_RNA) where: Base-Base interactions energy: -214.937 where: short stacking energy: -96.570 Base-Backbone interact. energy: -2.025 local terms energy: -132.767393 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -673.446041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.446041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.549800 (E_RNA) where: Base-Base interactions energy: -467.893 where: short stacking energy: -194.003 Base-Backbone interact. energy: -1.413 local terms energy: -204.243692 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -49.863 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: 477 Temperature: 0.950000 Total energy: -664.084647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.084647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.380920 (E_RNA) where: Base-Base interactions energy: -469.413 where: short stacking energy: -204.032 Base-Backbone interact. energy: -0.437 local terms energy: -194.530769 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -53.002 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -629.214041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.214041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.269717 (E_RNA) where: Base-Base interactions energy: -428.245 where: short stacking energy: -181.044 Base-Backbone interact. energy: -0.102 local terms energy: -200.922743 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -43.320 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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -572.458599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.458599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.130449 (E_RNA) where: Base-Base interactions energy: -372.250 where: short stacking energy: -185.549 Base-Backbone interact. energy: -0.236 local terms energy: -200.644871 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -59.134 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: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -558.628067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.628067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.960100 (E_RNA) where: Base-Base interactions energy: -375.646 where: short stacking energy: -171.986 Base-Backbone interact. energy: 0.233 local terms energy: -192.547065 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -455.737054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.737054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.861571 (E_RNA) where: Base-Base interactions energy: -293.289 where: short stacking energy: -131.662 Base-Backbone interact. energy: -0.741 local terms energy: -161.832118 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -27.014 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: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -465.228810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.228810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.632021 (E_RNA) where: Base-Base interactions energy: -284.764 where: short stacking energy: -143.810 Base-Backbone interact. energy: 0.673 local terms energy: -181.541495 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -373.611495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.611495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.094127 (E_RNA) where: Base-Base interactions energy: -220.984 where: short stacking energy: -109.093 Base-Backbone interact. energy: -0.117 local terms energy: -152.993531 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -369.626005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.626005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.827915 (E_RNA) where: Base-Base interactions energy: -232.566 where: short stacking energy: -115.925 Base-Backbone interact. energy: -0.517 local terms energy: -136.744492 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -366.609490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.609490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.840696 (E_RNA) where: Base-Base interactions energy: -235.594 where: short stacking energy: -100.872 Base-Backbone interact. energy: 0.017 local terms energy: -132.263657 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -685.366131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.366131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.449824 (E_RNA) where: Base-Base interactions energy: -474.991 where: short stacking energy: -205.310 Base-Backbone interact. energy: -0.894 local terms energy: -209.564208 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -56.389 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: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -660.227749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.227749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.471977 (E_RNA) where: Base-Base interactions energy: -458.873 where: short stacking energy: -190.216 Base-Backbone interact. energy: -0.875 local terms energy: -200.723620 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -602.968026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.968026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.532319 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -170.481 Base-Backbone interact. energy: -1.013 local terms energy: -189.632361 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -44.827 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: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -559.487268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.487268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.671283 (E_RNA) where: Base-Base interactions energy: -375.010 where: short stacking energy: -177.160 Base-Backbone interact. energy: -0.396 local terms energy: -184.265613 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -45.295 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: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -544.964640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.964640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649648 (E_RNA) where: Base-Base interactions energy: -361.890 where: short stacking energy: -162.964 Base-Backbone interact. energy: 0.199 local terms energy: -193.958622 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 10.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -467.851537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.851537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.024479 (E_RNA) where: Base-Base interactions energy: -306.198 where: short stacking energy: -148.971 Base-Backbone interact. energy: 0.713 local terms energy: -162.539576 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -438.558098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.558098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.951113 (E_RNA) where: Base-Base interactions energy: -275.477 where: short stacking energy: -146.359 Base-Backbone interact. energy: -0.244 local terms energy: -163.229522 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -398.638531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.638531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.798575 (E_RNA) where: Base-Base interactions energy: -233.329 where: short stacking energy: -123.924 Base-Backbone interact. energy: -0.327 local terms energy: -165.142618 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -355.361404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.361404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.422961 (E_RNA) where: Base-Base interactions energy: -225.708 where: short stacking energy: -103.115 Base-Backbone interact. energy: -1.111 local terms energy: -128.603708 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -22.005 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: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -359.361466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.361466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.398844 (E_RNA) where: Base-Base interactions energy: -247.584 where: short stacking energy: -111.947 Base-Backbone interact. energy: 1.889 local terms energy: -113.703857 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -26.426 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: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -691.735849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.735849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.010747 (E_RNA) where: Base-Base interactions energy: -475.623 where: short stacking energy: -188.955 Base-Backbone interact. energy: -0.611 local terms energy: -215.776216 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -60.233 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -645.964544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.964544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.060612 (E_RNA) where: Base-Base interactions energy: -452.352 where: short stacking energy: -194.323 Base-Backbone interact. energy: -0.166 local terms energy: -193.543013 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -622.583629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.583629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.007993 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -192.780 Base-Backbone interact. energy: -0.529 local terms energy: -187.871791 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -576.540632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.540632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.825941 (E_RNA) where: Base-Base interactions energy: -385.506 where: short stacking energy: -191.512 Base-Backbone interact. energy: -0.157 local terms energy: -201.162928 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -62.459 Dist. restrs. and SS energy: 10.285 (S_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: 479 Temperature: 1.100000 Total energy: -589.007495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.007495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.109934 (E_RNA) where: Base-Base interactions energy: -377.735 where: short stacking energy: -187.403 Base-Backbone interact. energy: -0.023 local terms energy: -211.351430 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -55.874 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: 479 Temperature: 1.150000 Total energy: -484.606091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.606091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.826251 (E_RNA) where: Base-Base interactions energy: -326.123 where: short stacking energy: -142.878 Base-Backbone interact. energy: -0.570 local terms energy: -158.133277 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -29.001 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: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -434.455349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.455349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.049842 (E_RNA) where: Base-Base interactions energy: -270.613 where: short stacking energy: -131.166 Base-Backbone interact. energy: -0.411 local terms energy: -164.025893 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -384.377698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.785295 (E_RNA) where: Base-Base interactions energy: -241.240 where: short stacking energy: -100.464 Base-Backbone interact. energy: -1.399 local terms energy: -142.146612 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -361.607082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.607082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.882951 (E_RNA) where: Base-Base interactions energy: -216.187 where: short stacking energy: -106.317 Base-Backbone interact. energy: -0.393 local terms energy: -145.302738 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -25.471 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: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -340.091594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.091594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.682902 (E_RNA) where: Base-Base interactions energy: -197.699 where: short stacking energy: -94.446 Base-Backbone interact. energy: -1.411 local terms energy: -141.573550 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -680.413362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.413362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.413362 (E_RNA) where: Base-Base interactions energy: -475.881 where: short stacking energy: -208.055 Base-Backbone interact. energy: -0.438 local terms energy: -204.094452 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -59.287 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: 480 Temperature: 0.950000 Total energy: -663.156914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.156914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.502244 (E_RNA) where: Base-Base interactions energy: -459.134 where: short stacking energy: -190.074 Base-Backbone interact. energy: -1.280 local terms energy: -203.087975 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -625.216531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.216531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.332540 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -188.092 Base-Backbone interact. energy: -0.740 local terms energy: -189.293377 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -47.442 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: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -571.945767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.945767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.974994 (E_RNA) where: Base-Base interactions energy: -387.104 where: short stacking energy: -192.439 Base-Backbone interact. energy: -0.122 local terms energy: -193.749048 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -57.860 Dist. restrs. and SS energy: 9.029 (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: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -563.015605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.015605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412536 (E_RNA) where: Base-Base interactions energy: -374.269 where: short stacking energy: -185.200 Base-Backbone interact. energy: -0.268 local terms energy: -188.875950 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -493.198005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.198005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.477484 (E_RNA) where: Base-Base interactions energy: -334.377 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.760 local terms energy: -158.340586 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -28.798 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: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -477.822299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.822299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.157671 (E_RNA) where: Base-Base interactions energy: -308.389 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.452 local terms energy: -169.316471 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -38.508 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: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -432.272921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.272921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.070003 (E_RNA) where: Base-Base interactions energy: -274.473 where: short stacking energy: -130.043 Base-Backbone interact. energy: -0.295 local terms energy: -158.302843 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -32.299 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: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -370.552294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.552294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.971393 (E_RNA) where: Base-Base interactions energy: -228.433 where: short stacking energy: -118.474 Base-Backbone interact. energy: 0.747 local terms energy: -143.285109 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -24.646 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: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -360.725349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.725349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.013082 (E_RNA) where: Base-Base interactions energy: -230.468 where: short stacking energy: -103.456 Base-Backbone interact. energy: 0.871 local terms energy: -131.415599 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -692.830853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.830853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.916252 (E_RNA) where: Base-Base interactions energy: -476.731 where: short stacking energy: -205.390 Base-Backbone interact. energy: -0.475 local terms energy: -215.710859 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -57.734 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: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -671.625711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.625711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.732311 (E_RNA) where: Base-Base interactions energy: -467.564 where: short stacking energy: -206.268 Base-Backbone interact. energy: 0.924 local terms energy: -205.092194 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -54.585 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: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -602.936799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.936799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.976821 (E_RNA) where: Base-Base interactions energy: -427.027 where: short stacking energy: -189.202 Base-Backbone interact. energy: -0.944 local terms energy: -175.006685 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.777 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: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -587.536188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.536188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.360053 (E_RNA) where: Base-Base interactions energy: -394.545 where: short stacking energy: -196.081 Base-Backbone interact. energy: -0.085 local terms energy: -193.729917 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -527.782294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.782294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.867084 (E_RNA) where: Base-Base interactions energy: -348.552 where: short stacking energy: -177.280 Base-Backbone interact. energy: -0.137 local terms energy: -189.177841 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -473.186267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.186267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.227912 (E_RNA) where: Base-Base interactions energy: -318.104 where: short stacking energy: -135.340 Base-Backbone interact. energy: -0.976 local terms energy: -154.147375 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -452.691797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.691797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.855516 (E_RNA) where: Base-Base interactions energy: -291.573 where: short stacking energy: -142.036 Base-Backbone interact. energy: -0.694 local terms energy: -160.588930 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -436.741578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.741578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.953090 (E_RNA) where: Base-Base interactions energy: -274.991 where: short stacking energy: -134.622 Base-Backbone interact. energy: -0.176 local terms energy: -161.786116 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -352.878166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.878166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.056488 (E_RNA) where: Base-Base interactions energy: -191.105 where: short stacking energy: -99.055 Base-Backbone interact. energy: -0.139 local terms energy: -162.812895 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -345.020633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.020633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.199528 (E_RNA) where: Base-Base interactions energy: -209.690 where: short stacking energy: -102.378 Base-Backbone interact. energy: -0.580 local terms energy: -134.929310 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -675.703170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.703170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.623613 (E_RNA) where: Base-Base interactions energy: -464.841 where: short stacking energy: -208.921 Base-Backbone interact. energy: -0.918 local terms energy: -210.864951 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -672.124617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.124617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.428469 (E_RNA) where: Base-Base interactions energy: -464.967 where: short stacking energy: -197.796 Base-Backbone interact. energy: -0.972 local terms energy: -206.489073 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -54.586 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: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -599.866723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.866723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.059694 (E_RNA) where: Base-Base interactions energy: -398.273 where: short stacking energy: -183.421 Base-Backbone interact. energy: -0.369 local terms energy: -201.418286 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -606.880582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.880582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.380396 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.871 local terms energy: -189.900876 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -41.988 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: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -575.452300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.452300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.343451 (E_RNA) where: Base-Base interactions energy: -389.778 where: short stacking energy: -189.924 Base-Backbone interact. energy: -0.290 local terms energy: -194.276354 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -452.261938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.261938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.402366 (E_RNA) where: Base-Base interactions energy: -296.736 where: short stacking energy: -113.837 Base-Backbone interact. energy: 0.259 local terms energy: -155.925549 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -27.750 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: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -437.878448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.878448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.991779 (E_RNA) where: Base-Base interactions energy: -269.671 where: short stacking energy: -125.045 Base-Backbone interact. energy: -0.257 local terms energy: -168.063934 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -31.038 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: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -406.115852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.115852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.414186 (E_RNA) where: Base-Base interactions energy: -261.600 where: short stacking energy: -125.946 Base-Backbone interact. energy: -0.044 local terms energy: -144.770506 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -337.700118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.700118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.903327 (E_RNA) where: Base-Base interactions energy: -207.847 where: short stacking energy: -97.016 Base-Backbone interact. energy: -0.710 local terms energy: -129.345425 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -351.502120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.502120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.576968 (E_RNA) where: Base-Base interactions energy: -207.787 where: short stacking energy: -106.660 Base-Backbone interact. energy: -0.399 local terms energy: -143.391359 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -19.199 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: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -687.711307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.711307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.803486 (E_RNA) where: Base-Base interactions energy: -478.723 where: short stacking energy: -211.728 Base-Backbone interact. energy: -0.446 local terms energy: -208.634421 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -57.372 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -662.159090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.159090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.332378 (E_RNA) where: Base-Base interactions energy: -466.661 where: short stacking energy: -188.613 Base-Backbone interact. energy: -1.319 local terms energy: -194.352431 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -52.181 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: 483 Temperature: 1.000000 Total energy: -592.614838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.614838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.946637 (E_RNA) where: Base-Base interactions energy: -388.648 where: short stacking energy: -185.380 Base-Backbone interact. energy: -0.204 local terms energy: -204.094512 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -58.040 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: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -602.328529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.328529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203648 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -183.565 Base-Backbone interact. energy: -0.569 local terms energy: -179.813072 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -542.468608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.468608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.446587 (E_RNA) where: Base-Base interactions energy: -365.295 where: short stacking energy: -177.131 Base-Backbone interact. energy: -0.230 local terms energy: -187.921887 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 10.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -397.292056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.292056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.481198 (E_RNA) where: Base-Base interactions energy: -255.024 where: short stacking energy: -131.204 Base-Backbone interact. energy: -0.364 local terms energy: -142.092940 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -25.204 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -435.931226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.931226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.018858 (E_RNA) where: Base-Base interactions energy: -293.156 where: short stacking energy: -122.261 Base-Backbone interact. energy: -0.726 local terms energy: -142.136163 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -12.434 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: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -432.645348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.645348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.911321 (E_RNA) where: Base-Base interactions energy: -293.207 where: short stacking energy: -132.306 Base-Backbone interact. energy: 0.027 local terms energy: -139.731376 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -34.589 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: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -354.776162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.776162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.383326 (E_RNA) where: Base-Base interactions energy: -216.883 where: short stacking energy: -111.370 Base-Backbone interact. energy: -0.067 local terms energy: -138.433369 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -357.414976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.414976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.964341 (E_RNA) where: Base-Base interactions energy: -218.975 where: short stacking energy: -99.226 Base-Backbone interact. energy: -0.400 local terms energy: -138.589543 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -24.528 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: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -664.167912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.167912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.276146 (E_RNA) where: Base-Base interactions energy: -460.757 where: short stacking energy: -192.322 Base-Backbone interact. energy: -0.520 local terms energy: -202.999673 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -54.674 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: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -681.205051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.205051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.371734 (E_RNA) where: Base-Base interactions energy: -475.195 where: short stacking energy: -200.383 Base-Backbone interact. energy: -0.472 local terms energy: -205.704175 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -57.080 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -637.042724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.042724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.295652 (E_RNA) where: Base-Base interactions energy: -433.927 where: short stacking energy: -173.910 Base-Backbone interact. energy: -1.260 local terms energy: -202.108347 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -584.311253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.311253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.767342 (E_RNA) where: Base-Base interactions energy: -386.060 where: short stacking energy: -180.189 Base-Backbone interact. energy: -0.274 local terms energy: -198.433964 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -54.424 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: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -543.377995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.377995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.750979 (E_RNA) where: Base-Base interactions energy: -362.788 where: short stacking energy: -182.339 Base-Backbone interact. energy: 0.948 local terms energy: -191.910438 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -58.649 Dist. restrs. and SS energy: 10.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -382.827913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.827913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.789871 (E_RNA) where: Base-Base interactions energy: -234.841 where: short stacking energy: -98.039 Base-Backbone interact. energy: -1.000 local terms energy: -147.948975 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -460.822419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.822419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.917715 (E_RNA) where: Base-Base interactions energy: -302.374 where: short stacking energy: -124.317 Base-Backbone interact. energy: 0.599 local terms energy: -159.142129 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -461.025693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.025693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.490466 (E_RNA) where: Base-Base interactions energy: -288.699 where: short stacking energy: -131.966 Base-Backbone interact. energy: -0.379 local terms energy: -172.412655 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -380.576782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.576782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.617841 (E_RNA) where: Base-Base interactions energy: -241.599 where: short stacking energy: -119.733 Base-Backbone interact. energy: 8.007 local terms energy: -147.025970 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -337.442603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.442603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.736064 (E_RNA) where: Base-Base interactions energy: -212.266 where: short stacking energy: -105.559 Base-Backbone interact. energy: -0.348 local terms energy: -125.122880 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -668.906727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.906727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.190818 (E_RNA) where: Base-Base interactions energy: -457.265 where: short stacking energy: -200.648 Base-Backbone interact. energy: -0.500 local terms energy: -211.425244 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -673.742588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.742588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.066851 (E_RNA) where: Base-Base interactions energy: -464.652 where: short stacking energy: -200.998 Base-Backbone interact. energy: -0.877 local terms energy: -208.538621 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -58.932 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: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -621.135017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.135017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.753618 (E_RNA) where: Base-Base interactions energy: -429.534 where: short stacking energy: -176.276 Base-Backbone interact. energy: -1.046 local terms energy: -191.173909 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -578.911725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.911725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.431084 (E_RNA) where: Base-Base interactions energy: -389.772 where: short stacking energy: -185.025 Base-Backbone interact. energy: -0.528 local terms energy: -189.131685 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -551.791219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.791219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.819578 (E_RNA) where: Base-Base interactions energy: -382.210 where: short stacking energy: -196.199 Base-Backbone interact. energy: -1.239 local terms energy: -178.370435 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -54.617 Dist. restrs. and SS energy: 10.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -490.647354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.647354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.261033 (E_RNA) where: Base-Base interactions energy: -328.606 where: short stacking energy: -142.145 Base-Backbone interact. energy: -2.751 local terms energy: -159.904146 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -389.417335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.417335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.695925 (E_RNA) where: Base-Base interactions energy: -245.504 where: short stacking energy: -119.036 Base-Backbone interact. energy: 4.844 local terms energy: -149.036149 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -22.217 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: 485 Temperature: 1.250000 Total energy: -440.196625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.196625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.948842 (E_RNA) where: Base-Base interactions energy: -291.866 where: short stacking energy: -136.826 Base-Backbone interact. energy: 3.060 local terms energy: -152.142452 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -361.904120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.904120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.078636 (E_RNA) where: Base-Base interactions energy: -226.846 where: short stacking energy: -114.685 Base-Backbone interact. energy: -0.532 local terms energy: -134.700990 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -23.085 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: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -340.946601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.946601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.996103 (E_RNA) where: Base-Base interactions energy: -212.122 where: short stacking energy: -91.627 Base-Backbone interact. energy: 1.504 local terms energy: -130.377499 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -15.636 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: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -669.258063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.258063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.882183 (E_RNA) where: Base-Base interactions energy: -477.049 where: short stacking energy: -198.556 Base-Backbone interact. energy: -1.371 local terms energy: -191.461513 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.491 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: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -668.295750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.295750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.295750 (E_RNA) where: Base-Base interactions energy: -464.288 where: short stacking energy: -199.493 Base-Backbone interact. energy: -0.743 local terms energy: -203.264126 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -53.826 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: 486 Temperature: 1.000000 Total energy: -624.668128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.668128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.921487 (E_RNA) where: Base-Base interactions energy: -447.704 where: short stacking energy: -191.178 Base-Backbone interact. energy: 0.192 local terms energy: -177.409716 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -590.628836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.628836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.366487 (E_RNA) where: Base-Base interactions energy: -384.871 where: short stacking energy: -190.627 Base-Backbone interact. energy: -0.117 local terms energy: -206.378522 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -570.355124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.355124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.291666 (E_RNA) where: Base-Base interactions energy: -378.991 where: short stacking energy: -197.141 Base-Backbone interact. energy: -0.160 local terms energy: -201.140456 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: 9.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -517.476923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.476923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.517183 (E_RNA) where: Base-Base interactions energy: -356.938 where: short stacking energy: -156.662 Base-Backbone interact. energy: -1.251 local terms energy: -159.328195 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -430.232062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.232062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.311064 (E_RNA) where: Base-Base interactions energy: -268.526 where: short stacking energy: -125.289 Base-Backbone interact. energy: -0.400 local terms energy: -161.385146 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -30.678 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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -392.959267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.959267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.140585 (E_RNA) where: Base-Base interactions energy: -249.323 where: short stacking energy: -123.627 Base-Backbone interact. energy: -0.773 local terms energy: -143.044724 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -380.241890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.241890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.324184 (E_RNA) where: Base-Base interactions energy: -244.025 where: short stacking energy: -115.845 Base-Backbone interact. energy: 0.138 local terms energy: -136.437929 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -22.894 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: 486 Temperature: 1.350000 Total energy: -356.948016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.948016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.308088 (E_RNA) where: Base-Base interactions energy: -221.708 where: short stacking energy: -101.014 Base-Backbone interact. energy: 5.408 local terms energy: -141.008268 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -665.487688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.487688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.522903 (E_RNA) where: Base-Base interactions energy: -461.404 where: short stacking energy: -194.804 Base-Backbone interact. energy: -0.650 local terms energy: -203.468593 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -51.456 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: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -674.134763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.134763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.295084 (E_RNA) where: Base-Base interactions energy: -468.227 where: short stacking energy: -188.810 Base-Backbone interact. energy: -0.204 local terms energy: -205.864638 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.605 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: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -622.405311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.405311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.409425 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -185.601 Base-Backbone interact. energy: -1.402 local terms energy: -188.711426 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -572.983943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.983943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.310674 (E_RNA) where: Base-Base interactions energy: -386.316 where: short stacking energy: -199.137 Base-Backbone interact. energy: -0.134 local terms energy: -196.860740 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -58.288 Dist. restrs. and SS energy: 10.327 (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: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -549.453299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.453299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.854026 (E_RNA) where: Base-Base interactions energy: -363.331 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.226 local terms energy: -186.296341 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -447.758742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.758742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.825206 (E_RNA) where: Base-Base interactions energy: -287.239 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.361 local terms energy: -160.225773 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -481.564229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.564229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.132147 (E_RNA) where: Base-Base interactions energy: -332.251 where: short stacking energy: -123.635 Base-Backbone interact. energy: -1.346 local terms energy: -148.535645 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -398.011671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.011671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.235985 (E_RNA) where: Base-Base interactions energy: -258.363 where: short stacking energy: -127.623 Base-Backbone interact. energy: 1.181 local terms energy: -141.054234 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -27.067 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: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -387.102339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.102339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.509826 (E_RNA) where: Base-Base interactions energy: -239.457 where: short stacking energy: -117.133 Base-Backbone interact. energy: -0.137 local terms energy: -147.916189 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -368.660578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.660578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.802692 (E_RNA) where: Base-Base interactions energy: -253.958 where: short stacking energy: -87.306 Base-Backbone interact. energy: 0.929 local terms energy: -115.773979 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -7.125 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: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -693.394294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.394294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.577103 (E_RNA) where: Base-Base interactions energy: -488.123 where: short stacking energy: -199.153 Base-Backbone interact. energy: 1.144 local terms energy: -206.598209 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -648.146848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.146848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.232823 (E_RNA) where: Base-Base interactions energy: -444.208 where: short stacking energy: -187.976 Base-Backbone interact. energy: 0.827 local terms energy: -204.851444 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -647.143375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.143375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.354784 (E_RNA) where: Base-Base interactions energy: -455.072 where: short stacking energy: -189.746 Base-Backbone interact. energy: -1.714 local terms energy: -190.568725 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -570.088169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.088169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.243341 (E_RNA) where: Base-Base interactions energy: -378.194 where: short stacking energy: -181.926 Base-Backbone interact. energy: -0.654 local terms energy: -201.394930 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 10.155 (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: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -544.837939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.837939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.915523 (E_RNA) where: Base-Base interactions energy: -358.294 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.269 local terms energy: -186.352499 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -53.186 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -452.504663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.504663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.685768 (E_RNA) where: Base-Base interactions energy: -296.677 where: short stacking energy: -145.013 Base-Backbone interact. energy: -1.282 local terms energy: -154.727105 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -508.063477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.063477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.148706 (E_RNA) where: Base-Base interactions energy: -346.897 where: short stacking energy: -140.111 Base-Backbone interact. energy: -1.256 local terms energy: -159.995862 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -358.650984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.650984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.924895 (E_RNA) where: Base-Base interactions energy: -215.467 where: short stacking energy: -101.201 Base-Backbone interact. energy: -1.114 local terms energy: -142.343721 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -455.083711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.083711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.484635 (E_RNA) where: Base-Base interactions energy: -316.335 where: short stacking energy: -137.238 Base-Backbone interact. energy: 1.151 local terms energy: -140.300967 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -31.233 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: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -339.514394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.514394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.579445 (E_RNA) where: Base-Base interactions energy: -219.632 where: short stacking energy: -101.052 Base-Backbone interact. energy: 13.195 local terms energy: -133.142343 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -10.755 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: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -686.049155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.049155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.080945 (E_RNA) where: Base-Base interactions energy: -491.890 where: short stacking energy: -204.129 Base-Backbone interact. energy: -0.164 local terms energy: -194.026709 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -54.231 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: 489 Temperature: 0.950000 Total energy: -629.397325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.397325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.699784 (E_RNA) where: Base-Base interactions energy: -456.170 where: short stacking energy: -190.475 Base-Backbone interact. energy: 0.504 local terms energy: -174.033332 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -42.489 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: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -647.777197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.777197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.995724 (E_RNA) where: Base-Base interactions energy: -442.177 where: short stacking energy: -192.755 Base-Backbone interact. energy: -0.782 local terms energy: -205.036951 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -51.426 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: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -588.868445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.868445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.372660 (E_RNA) where: Base-Base interactions energy: -396.330 where: short stacking energy: -179.971 Base-Backbone interact. energy: -0.496 local terms energy: -200.547521 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -553.319771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.319771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.716060 (E_RNA) where: Base-Base interactions energy: -362.410 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.112 local terms energy: -191.193563 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -542.066719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.066719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.427377 (E_RNA) where: Base-Base interactions energy: -380.345 where: short stacking energy: -158.834 Base-Backbone interact. energy: -1.366 local terms energy: -160.716506 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -427.826695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.826695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.104849 (E_RNA) where: Base-Base interactions energy: -266.807 where: short stacking energy: -127.635 Base-Backbone interact. energy: 0.704 local terms energy: -162.001283 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -444.327493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.327493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.487490 (E_RNA) where: Base-Base interactions energy: -309.254 where: short stacking energy: -113.374 Base-Backbone interact. energy: 0.991 local terms energy: -136.223962 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -389.436701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.436701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.436701 (E_RNA) where: Base-Base interactions energy: -246.662 where: short stacking energy: -108.380 Base-Backbone interact. energy: -2.087 local terms energy: -140.687678 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -18.995 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: 489 Temperature: 1.350000 Total energy: -331.075154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.075154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.224736 (E_RNA) where: Base-Base interactions energy: -198.071 where: short stacking energy: -96.210 Base-Backbone interact. energy: -0.221 local terms energy: -132.933316 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -691.866229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.866229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.927038 (E_RNA) where: Base-Base interactions energy: -483.180 where: short stacking energy: -198.262 Base-Backbone interact. energy: -0.478 local terms energy: -208.268395 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -52.661 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: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -625.884596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.884596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.272971 (E_RNA) where: Base-Base interactions energy: -437.431 where: short stacking energy: -189.058 Base-Backbone interact. energy: -0.811 local terms energy: -188.030467 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -616.028795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.028795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.353010 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -216.303 Base-Backbone interact. energy: 4.363 local terms energy: -200.173612 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -60.311 Dist. restrs. and SS energy: 10.324 (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: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -621.876598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.876598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.158320 (E_RNA) where: Base-Base interactions energy: -441.257 where: short stacking energy: -185.268 Base-Backbone interact. energy: -0.750 local terms energy: -180.150858 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -556.533428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.533428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.747283 (E_RNA) where: Base-Base interactions energy: -369.123 where: short stacking energy: -181.130 Base-Backbone interact. energy: -0.169 local terms energy: -187.455332 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.529 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: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -540.613521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.613521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.720989 (E_RNA) where: Base-Base interactions energy: -366.838 where: short stacking energy: -161.567 Base-Backbone interact. energy: -1.257 local terms energy: -172.626409 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -431.652168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.652168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.712316 (E_RNA) where: Base-Base interactions energy: -271.577 where: short stacking energy: -116.446 Base-Backbone interact. energy: 0.372 local terms energy: -160.507052 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -30.520 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: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -407.685036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.685036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.905825 (E_RNA) where: Base-Base interactions energy: -254.286 where: short stacking energy: -121.915 Base-Backbone interact. energy: -0.473 local terms energy: -153.146988 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -343.508813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.508813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.623044 (E_RNA) where: Base-Base interactions energy: -212.229 where: short stacking energy: -93.177 Base-Backbone interact. energy: -0.442 local terms energy: -130.951922 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -14.136 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -335.404547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.404547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.404547 (E_RNA) where: Base-Base interactions energy: -217.754 where: short stacking energy: -107.159 Base-Backbone interact. energy: -0.878 local terms energy: -116.772731 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -18.205 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: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -682.382129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.382129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.600818 (E_RNA) where: Base-Base interactions energy: -476.310 where: short stacking energy: -184.826 Base-Backbone interact. energy: -0.683 local terms energy: -205.607554 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -51.587 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: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -622.845789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.845789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.960632 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -206.212 Base-Backbone interact. energy: -0.362 local terms energy: -209.360099 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -62.834 Dist. restrs. and SS energy: 9.115 (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: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -620.268591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.268591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.363883 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -173.994 Base-Backbone interact. energy: -0.484 local terms energy: -187.515541 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -50.474 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: 491 Temperature: 1.050000 Total energy: -589.509875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.509875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.599055 (E_RNA) where: Base-Base interactions energy: -382.915 where: short stacking energy: -184.492 Base-Backbone interact. energy: 2.077 local terms energy: -208.760909 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -58.287 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: 491 Temperature: 1.100000 Total energy: -595.237138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.237138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.732506 (E_RNA) where: Base-Base interactions energy: -416.042 where: short stacking energy: -174.300 Base-Backbone interact. energy: -2.008 local terms energy: -177.682251 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -544.213022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.213022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.608406 (E_RNA) where: Base-Base interactions energy: -369.124 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.894 local terms energy: -174.590604 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -438.095111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.095111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.415450 (E_RNA) where: Base-Base interactions energy: -274.903 where: short stacking energy: -136.391 Base-Backbone interact. energy: -0.284 local terms energy: -163.228914 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -440.084505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.084505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.569475 (E_RNA) where: Base-Base interactions energy: -289.422 where: short stacking energy: -134.512 Base-Backbone interact. energy: 0.448 local terms energy: -151.594779 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -353.991483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.991483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.043141 (E_RNA) where: Base-Base interactions energy: -218.251 where: short stacking energy: -111.792 Base-Backbone interact. energy: 0.148 local terms energy: -135.939816 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -319.431301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.431301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.448121 (E_RNA) where: Base-Base interactions energy: -187.314 where: short stacking energy: -86.922 Base-Backbone interact. energy: -0.485 local terms energy: -131.649135 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -14.280 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: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -686.866627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.866627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.098901 (E_RNA) where: Base-Base interactions energy: -473.313 where: short stacking energy: -213.294 Base-Backbone interact. energy: -0.775 local terms energy: -213.010704 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -59.252 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: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -621.352302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.352302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.045773 (E_RNA) where: Base-Base interactions energy: -428.309 where: short stacking energy: -216.301 Base-Backbone interact. energy: -1.335 local terms energy: -201.401302 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -62.255 Dist. restrs. and SS energy: 9.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -615.891594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.891594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.481260 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -178.171 Base-Backbone interact. energy: -1.509 local terms energy: -192.955858 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.540 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: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -585.547078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.547078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846903 (E_RNA) where: Base-Base interactions energy: -383.791 where: short stacking energy: -194.734 Base-Backbone interact. energy: -0.084 local terms energy: -201.972402 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -59.067 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: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -604.901745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.901745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.005823 (E_RNA) where: Base-Base interactions energy: -418.956 where: short stacking energy: -175.854 Base-Backbone interact. energy: 0.979 local terms energy: -187.029242 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -47.435 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: 492 Temperature: 1.150000 Total energy: -543.521335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.521335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.054366 (E_RNA) where: Base-Base interactions energy: -378.624 where: short stacking energy: -177.156 Base-Backbone interact. energy: 0.657 local terms energy: -166.087586 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -43.334 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: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -465.618468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.618468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.941832 (E_RNA) where: Base-Base interactions energy: -290.241 where: short stacking energy: -133.893 Base-Backbone interact. energy: -0.407 local terms energy: -175.293697 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -38.095 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: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -413.874262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.874262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.986446 (E_RNA) where: Base-Base interactions energy: -258.593 where: short stacking energy: -111.092 Base-Backbone interact. energy: 0.330 local terms energy: -155.724168 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -345.678315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.678315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.233265 (E_RNA) where: Base-Base interactions energy: -195.803 where: short stacking energy: -95.185 Base-Backbone interact. energy: 3.557 local terms energy: -153.987581 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -351.347945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.347945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.716607 (E_RNA) where: Base-Base interactions energy: -222.305 where: short stacking energy: -99.638 Base-Backbone interact. energy: -0.548 local terms energy: -128.863674 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -15.362 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: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -687.016784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.016784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.184886 (E_RNA) where: Base-Base interactions energy: -484.775 where: short stacking energy: -206.773 Base-Backbone interact. energy: 0.033 local terms energy: -202.441972 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -56.410 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: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -613.058038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.058038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.127703 (E_RNA) where: Base-Base interactions energy: -428.428 where: short stacking energy: -188.620 Base-Backbone interact. energy: -0.925 local terms energy: -183.775141 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -606.424802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.424802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.849032 (E_RNA) where: Base-Base interactions energy: -398.261 where: short stacking energy: -193.498 Base-Backbone interact. energy: 1.809 local terms energy: -219.396714 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -64.557 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -580.023563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.023563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.364236 (E_RNA) where: Base-Base interactions energy: -396.364 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.778 local terms energy: -183.221924 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -46.872 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: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -543.703184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.703184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.152542 (E_RNA) where: Base-Base interactions energy: -363.024 where: short stacking energy: -174.493 Base-Backbone interact. energy: -0.832 local terms energy: -181.296122 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -521.986304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.986304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.243826 (E_RNA) where: Base-Base interactions energy: -361.932 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.355 local terms energy: -159.956390 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -39.833 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: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -458.462366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.462366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.865378 (E_RNA) where: Base-Base interactions energy: -294.913 where: short stacking energy: -132.277 Base-Backbone interact. energy: -0.240 local terms energy: -163.712789 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -429.183969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.183969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.746179 (E_RNA) where: Base-Base interactions energy: -271.067 where: short stacking energy: -128.632 Base-Backbone interact. energy: 2.643 local terms energy: -161.321563 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -333.023218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.023218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.397319 (E_RNA) where: Base-Base interactions energy: -191.034 where: short stacking energy: -91.038 Base-Backbone interact. energy: 0.158 local terms energy: -142.522158 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -334.231430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.231430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.269127 (E_RNA) where: Base-Base interactions energy: -194.528 where: short stacking energy: -84.418 Base-Backbone interact. energy: -0.696 local terms energy: -139.045535 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -690.933452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.933452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.967338 (E_RNA) where: Base-Base interactions energy: -482.762 where: short stacking energy: -210.828 Base-Backbone interact. energy: -0.559 local terms energy: -207.646589 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -55.174 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: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -619.251821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.251821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.631861 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.717 local terms energy: -194.686611 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -593.016813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.016813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.998988 (E_RNA) where: Base-Base interactions energy: -392.758 where: short stacking energy: -183.050 Base-Backbone interact. energy: -0.291 local terms energy: -209.949709 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -56.472 Dist. restrs. and SS energy: 9.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -592.712377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.712377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.786356 (E_RNA) where: Base-Base interactions energy: -410.447 where: short stacking energy: -177.605 Base-Backbone interact. energy: 3.768 local terms energy: -186.107630 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -40.135 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: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -567.598651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.598651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.187396 (E_RNA) where: Base-Base interactions energy: -376.839 where: short stacking energy: -182.345 Base-Backbone interact. energy: -0.121 local terms energy: -191.227687 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -524.960731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.960731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.479467 (E_RNA) where: Base-Base interactions energy: -356.234 where: short stacking energy: -166.017 Base-Backbone interact. energy: 0.164 local terms energy: -169.408922 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -453.930239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.930239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.088069 (E_RNA) where: Base-Base interactions energy: -298.100 where: short stacking energy: -122.941 Base-Backbone interact. energy: -1.083 local terms energy: -154.905301 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -425.463823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.463823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.691232 (E_RNA) where: Base-Base interactions energy: -270.621 where: short stacking energy: -127.375 Base-Backbone interact. energy: -0.453 local terms energy: -154.617178 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -357.735623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.735623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.086584 (E_RNA) where: Base-Base interactions energy: -202.831 where: short stacking energy: -90.576 Base-Backbone interact. energy: 0.203 local terms energy: -155.459135 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -324.024378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.024378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.012921 (E_RNA) where: Base-Base interactions energy: -194.062 where: short stacking energy: -94.117 Base-Backbone interact. energy: -1.003 local terms energy: -129.947818 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -689.623797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.623797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.691361 (E_RNA) where: Base-Base interactions energy: -481.853 where: short stacking energy: -209.702 Base-Backbone interact. energy: 0.923 local terms energy: -208.761416 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -58.132 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: 495 Temperature: 0.950000 Total energy: -627.301259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.301259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.727486 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -187.638 Base-Backbone interact. energy: -1.473 local terms energy: -194.161837 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -44.518 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: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -611.262542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.262542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.375826 (E_RNA) where: Base-Base interactions energy: -413.233 where: short stacking energy: -203.223 Base-Backbone interact. energy: -0.535 local terms energy: -207.607698 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 10.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -554.114688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.114688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.437432 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -180.032 Base-Backbone interact. energy: 1.379 local terms energy: -192.911214 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -587.864339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.864339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.181706 (E_RNA) where: Base-Base interactions energy: -400.969 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.835 local terms energy: -186.377543 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -510.429361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.429361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.575521 (E_RNA) where: Base-Base interactions energy: -345.518 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.954 local terms energy: -164.103704 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -34.401 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: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -473.966165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.966165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.035900 (E_RNA) where: Base-Base interactions energy: -311.993 where: short stacking energy: -132.617 Base-Backbone interact. energy: -0.452 local terms energy: -161.591503 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -382.202746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.202746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.394570 (E_RNA) where: Base-Base interactions energy: -240.917 where: short stacking energy: -121.980 Base-Backbone interact. energy: -1.220 local terms energy: -140.256796 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -414.722331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.722331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.835610 (E_RNA) where: Base-Base interactions energy: -270.546 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.132 local terms energy: -144.158295 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -377.740767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.740767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.843976 (E_RNA) where: Base-Base interactions energy: -221.473 where: short stacking energy: -113.604 Base-Backbone interact. energy: 1.860 local terms energy: -158.231000 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -22.612 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: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -694.935722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.935722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.004388 (E_RNA) where: Base-Base interactions energy: -488.795 where: short stacking energy: -211.261 Base-Backbone interact. energy: -0.619 local terms energy: -205.590592 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -57.316 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: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -627.910821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.910821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.271644 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -187.410 Base-Backbone interact. energy: -0.691 local terms energy: -196.575059 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -628.144882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.144882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.935082 (E_RNA) where: Base-Base interactions energy: -423.394 where: short stacking energy: -207.080 Base-Backbone interact. energy: -0.350 local terms energy: -214.191586 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -64.997 Dist. restrs. and SS energy: 9.790 (S_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: 496 Temperature: 1.050000 Total energy: -578.108711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.108711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.188876 (E_RNA) where: Base-Base interactions energy: -384.294 where: short stacking energy: -187.199 Base-Backbone interact. energy: -0.034 local terms energy: -193.860347 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -54.832 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: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -593.116454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.259058 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -181.582 Base-Backbone interact. energy: -0.880 local terms energy: -179.719360 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -48.790 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: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -519.542254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.542254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.778768 (E_RNA) where: Base-Base interactions energy: -351.802 where: short stacking energy: -160.723 Base-Backbone interact. energy: -1.449 local terms energy: -166.527588 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -460.309046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.309046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.348425 (E_RNA) where: Base-Base interactions energy: -309.597 where: short stacking energy: -132.524 Base-Backbone interact. energy: 1.024 local terms energy: -151.774918 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -355.667830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.667830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.928518 (E_RNA) where: Base-Base interactions energy: -206.299 where: short stacking energy: -100.128 Base-Backbone interact. energy: -0.150 local terms energy: -149.480318 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -17.761 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: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -364.216006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.216006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.320645 (E_RNA) where: Base-Base interactions energy: -233.563 where: short stacking energy: -96.669 Base-Backbone interact. energy: -0.841 local terms energy: -129.916109 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -15.612 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: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -393.016192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.016192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.890260 (E_RNA) where: Base-Base interactions energy: -261.013 where: short stacking energy: -132.238 Base-Backbone interact. energy: 0.811 local terms energy: -133.688245 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -689.209158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.209158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.283486 (E_RNA) where: Base-Base interactions energy: -477.496 where: short stacking energy: -214.805 Base-Backbone interact. energy: -0.094 local terms energy: -211.693391 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -57.056 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: 497 Temperature: 0.950000 Total energy: -634.037317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.037317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.475465 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -212.860 Base-Backbone interact. energy: -0.022 local terms energy: -212.654285 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -65.831 Dist. restrs. and SS energy: 9.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -608.272223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.272223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.656145 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -171.740 Base-Backbone interact. energy: -0.758 local terms energy: -187.327479 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -43.419 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: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -592.566997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.566997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.793503 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.829 local terms energy: -187.037374 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -562.767870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.767870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912923 (E_RNA) where: Base-Base interactions energy: -373.703 where: short stacking energy: -187.282 Base-Backbone interact. energy: -0.310 local terms energy: -188.899855 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -47.312 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: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -550.276642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.276642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.377816 (E_RNA) where: Base-Base interactions energy: -379.374 where: short stacking energy: -150.705 Base-Backbone interact. energy: 0.467 local terms energy: -171.470625 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -419.707806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.707806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.127079 (E_RNA) where: Base-Base interactions energy: -253.310 where: short stacking energy: -114.545 Base-Backbone interact. energy: -1.448 local terms energy: -165.369052 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -371.731733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.731733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.947660 (E_RNA) where: Base-Base interactions energy: -253.548 where: short stacking energy: -116.853 Base-Backbone interact. energy: 0.216 local terms energy: -118.615762 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -24.281 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: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -369.520269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.520269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.821694 (E_RNA) where: Base-Base interactions energy: -234.551 where: short stacking energy: -115.474 Base-Backbone interact. energy: -0.207 local terms energy: -135.063430 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -352.316432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.316432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.491509 (E_RNA) where: Base-Base interactions energy: -223.356 where: short stacking energy: -97.979 Base-Backbone interact. energy: 0.631 local terms energy: -129.766703 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -16.287 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: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -675.529924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.529924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.799427 (E_RNA) where: Base-Base interactions energy: -483.589 where: short stacking energy: -201.167 Base-Backbone interact. energy: -0.626 local terms energy: -191.584453 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -638.250973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.250973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.722255 (E_RNA) where: Base-Base interactions energy: -430.585 where: short stacking energy: -219.518 Base-Backbone interact. energy: -0.129 local terms energy: -218.008288 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: 10.471 (S_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: -641.143766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.143766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.405417 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -193.845 Base-Backbone interact. energy: 1.014 local terms energy: -206.390094 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -48.537 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: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -599.491973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.491973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.955020 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.602 local terms energy: -176.854170 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -41.005 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: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -581.912951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.912951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.341908 (E_RNA) where: Base-Base interactions energy: -389.143 where: short stacking energy: -189.550 Base-Backbone interact. energy: -1.215 local terms energy: -191.983849 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -518.991693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.991693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.144903 (E_RNA) where: Base-Base interactions energy: -354.513 where: short stacking energy: -146.476 Base-Backbone interact. energy: 1.052 local terms energy: -165.683301 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -28.741 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: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -442.697237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.697237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.929569 (E_RNA) where: Base-Base interactions energy: -295.314 where: short stacking energy: -128.671 Base-Backbone interact. energy: 0.931 local terms energy: -148.546609 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -375.200871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.200871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.328151 (E_RNA) where: Base-Base interactions energy: -235.680 where: short stacking energy: -109.118 Base-Backbone interact. energy: -0.912 local terms energy: -138.736231 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -358.879901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.879901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.527130 (E_RNA) where: Base-Base interactions energy: -216.910 where: short stacking energy: -104.963 Base-Backbone interact. energy: 0.875 local terms energy: -143.491552 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -10.921 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -358.831600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.831600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.213018 (E_RNA) where: Base-Base interactions energy: -223.421 where: short stacking energy: -102.916 Base-Backbone interact. energy: -0.349 local terms energy: -135.443176 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -18.130 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: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -677.282557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.282557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.535605 (E_RNA) where: Base-Base interactions energy: -463.922 where: short stacking energy: -204.669 Base-Backbone interact. energy: -1.165 local terms energy: -212.449044 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -652.011562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.011562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.243895 (E_RNA) where: Base-Base interactions energy: -455.925 where: short stacking energy: -201.071 Base-Backbone interact. energy: -0.078 local terms energy: -196.240531 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -54.367 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: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -613.737293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.737293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.334176 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -202.892 Base-Backbone interact. energy: -0.255 local terms energy: -222.955681 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -61.828 Dist. restrs. and SS energy: 10.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -579.053974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.053974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.315606 (E_RNA) where: Base-Base interactions energy: -398.711 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.457 local terms energy: -180.146714 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -561.249588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.249588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.592547 (E_RNA) where: Base-Base interactions energy: -372.187 where: short stacking energy: -180.463 Base-Backbone interact. energy: -0.054 local terms energy: -189.351590 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -502.160535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.160535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.264757 (E_RNA) where: Base-Base interactions energy: -347.673 where: short stacking energy: -151.514 Base-Backbone interact. energy: 3.283 local terms energy: -157.874125 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -444.440083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.440083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.743392 (E_RNA) where: Base-Base interactions energy: -283.761 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.724 local terms energy: -160.258878 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -403.889405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.889405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.077416 (E_RNA) where: Base-Base interactions energy: -244.179 where: short stacking energy: -119.841 Base-Backbone interact. energy: -1.630 local terms energy: -158.268520 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -27.436 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: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -364.802534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.802534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.237309 (E_RNA) where: Base-Base interactions energy: -233.515 where: short stacking energy: -98.211 Base-Backbone interact. energy: -0.749 local terms energy: -130.972889 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -347.134177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.134177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.455473 (E_RNA) where: Base-Base interactions energy: -236.537 where: short stacking energy: -111.764 Base-Backbone interact. energy: 0.666 local terms energy: -111.584544 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -14.537 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: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -682.367711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.367711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.378456 (E_RNA) where: Base-Base interactions energy: -471.496 where: short stacking energy: -206.450 Base-Backbone interact. energy: 0.133 local terms energy: -211.015300 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -52.163 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: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -641.803591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.803591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.911540 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -189.245 Base-Backbone interact. energy: -1.685 local terms energy: -209.597279 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -52.407 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: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -618.206981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.206981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.978791 (E_RNA) where: Base-Base interactions energy: -444.775 where: short stacking energy: -190.992 Base-Backbone interact. energy: 1.661 local terms energy: -175.864777 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -43.347 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: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -595.074900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.074900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.556610 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -199.056 Base-Backbone interact. energy: -0.134 local terms energy: -194.601876 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -59.724 Dist. restrs. and SS energy: 9.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -563.322303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.322303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647407 (E_RNA) where: Base-Base interactions energy: -365.224 where: short stacking energy: -165.199 Base-Backbone interact. energy: 0.894 local terms energy: -199.316614 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -52.249 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: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -520.416619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.416619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.529344 (E_RNA) where: Base-Base interactions energy: -345.613 where: short stacking energy: -143.118 Base-Backbone interact. energy: 0.156 local terms energy: -175.072774 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -32.779 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: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -429.957952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.957952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.822440 (E_RNA) where: Base-Base interactions energy: -278.433 where: short stacking energy: -115.763 Base-Backbone interact. energy: -0.845 local terms energy: -151.544341 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -345.948385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.948385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.980633 (E_RNA) where: Base-Base interactions energy: -212.353 where: short stacking energy: -94.107 Base-Backbone interact. energy: -0.640 local terms energy: -132.988197 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -405.332556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.332556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.752233 (E_RNA) where: Base-Base interactions energy: -249.858 where: short stacking energy: -122.842 Base-Backbone interact. energy: 1.883 local terms energy: -157.777329 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -27.173 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: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -325.975629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.975629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.399530 (E_RNA) where: Base-Base interactions energy: -198.077 where: short stacking energy: -98.859 Base-Backbone interact. energy: 3.029 local terms energy: -131.351635 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -676.328719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.328719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.354934 (E_RNA) where: Base-Base interactions energy: -463.707 where: short stacking energy: -199.449 Base-Backbone interact. energy: 0.114 local terms energy: -212.761583 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -53.633 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: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -634.813716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.813716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.106935 (E_RNA) where: Base-Base interactions energy: -441.382 where: short stacking energy: -181.504 Base-Backbone interact. energy: -1.352 local terms energy: -192.373034 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -634.704643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.704643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.133310 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -192.152 Base-Backbone interact. energy: -1.190 local terms energy: -201.844207 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -583.967685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.967685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.400403 (E_RNA) where: Base-Base interactions energy: -384.530 where: short stacking energy: -178.604 Base-Backbone interact. energy: -0.166 local terms energy: -209.703852 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 10.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -565.515596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.515596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.667381 (E_RNA) where: Base-Base interactions energy: -378.178 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.184 local terms energy: -187.304955 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -52.123 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: 501 Temperature: 1.150000 Total energy: -520.566968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.566968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.651283 (E_RNA) where: Base-Base interactions energy: -351.686 where: short stacking energy: -144.388 Base-Backbone interact. energy: 0.366 local terms energy: -169.331283 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -466.560448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.560448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.633383 (E_RNA) where: Base-Base interactions energy: -305.529 where: short stacking energy: -139.855 Base-Backbone interact. energy: 0.764 local terms energy: -161.868166 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -375.120511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.120511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.535167 (E_RNA) where: Base-Base interactions energy: -233.635 where: short stacking energy: -100.749 Base-Backbone interact. energy: -0.167 local terms energy: -141.732736 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -18.946 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: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -395.810858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.810858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.874592 (E_RNA) where: Base-Base interactions energy: -260.520 where: short stacking energy: -122.339 Base-Backbone interact. energy: 1.109 local terms energy: -136.463605 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -26.775 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: 501 Temperature: 1.350000 Total energy: -355.282407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.282407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.386483 (E_RNA) where: Base-Base interactions energy: -211.423 where: short stacking energy: -104.781 Base-Backbone interact. energy: -0.375 local terms energy: -143.587809 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -18.850 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 29743925 moves confirmed later: 32123104 all moves confirmed: 61867029 percent of confirmed moves: 7.733379 current total energy: -615.156308 recalc. total energy: -615.156308 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 38233167 moves confirmed later: 43643531 all moves confirmed: 81876698 percent of confirmed moves: 10.234587 current total energy: -625.835218 recalc. total energy: -625.835218 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 34016517 moves confirmed later: 38176000 all moves confirmed: 72192517 percent of confirmed moves: 9.024065 current total energy: -592.462715 recalc. total energy: -592.462715 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 30526375 moves confirmed later: 33048638 all moves confirmed: 63575013 percent of confirmed moves: 7.946877 current total energy: -490.721673 recalc. total energy: -490.721673 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 38785338 moves confirmed later: 43985732 all moves confirmed: 82771070 percent of confirmed moves: 10.346384 current total energy: -512.626608 recalc. total energy: -512.626608 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 48913618 moves confirmed later: 57687575 all moves confirmed: 106601193 percent of confirmed moves: 13.325149 current total energy: -439.889329 recalc. total energy: -439.889329 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 39180228 moves confirmed later: 44880189 all moves confirmed: 84060417 percent of confirmed moves: 10.507552 current total energy: -390.017490 recalc. total energy: -390.017490 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 53231798 moves confirmed later: 63566303 all moves confirmed: 116798101 percent of confirmed moves: 14.599763 current total energy: -298.648469 recalc. total energy: -298.648469 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 45382734 moves confirmed later: 53106600 all moves confirmed: 98489334 percent of confirmed moves: 12.311167 current total energy: -284.911990 recalc. total energy: -284.911990 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 44531149 moves confirmed later: 51847451 all moves confirmed: 96378600 percent of confirmed moves: 12.047325 current total energy: -288.926959 recalc. total energy: -288.926959 out arg RESULTS//1/G20-5411ba84_01 Time of doing 8000000 iterations: 7201.664 seconds